N-({7-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide

• ChemBase ID: 661417
• Molecular Formular: C24H25ClN6O2
• Molecular Mass: 464.9473
• Monoisotopic Mass: 464.17275175
• SMILES: n12c(nnc1CCN(C(=O)/C=C/c1cc(Cl)ccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)C(=O)/C=C/c1cccc(c1)Cl)CCc1cccnc1
• InChI: InChI=1S/C24H25ClN6O2/c25-20-5-1-3-18(15-20)7-9-24(33)30-12-10-21-28-29-22(31(21)14-13-30)17-27-23(32)8-6-19-4-2-11-26-16-19/h1-5,7,9,11,15-16H,6,8,10,12-14,17H2,(H,27,32)/b9-7+
• InChIKey: RUCWEGUHHFGWAB-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-({7-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• Synonyms: N-({7-[(2E)-3-(3-chlorophenyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.119483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3754715
• LogD (pH = 7.4): 1.4661161
• Log P: 1.4674398
• Molar Refractivity: 128.6282 cm^3
• Polarizability: 48.210575 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.51
• LOG S: -6.03
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7