N-({7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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: 428352
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1occc1)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C22H26N6O2/c29-22(8-7-18-4-1-10-23-16-18)24-17-21-26-25-20-9-12-27(13-14-28(20)21)11-2-5-19-6-3-15-30-19/h1-6,10,15-16H,7-9,11-14,17H2,(H,24,29)/b5-2+
• InChIKey: DTOCIOORDZDOHV-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-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-(furan-2-yl)prop-2-en-1-yl]-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-(2-furyl)-2-propen-1-yl]-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: 13.209962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8995946
• LogD (pH = 7.4): 0.5335501
• Log P: 0.6717042
• Molar Refractivity: 116.4581 cm^3
• Polarizability: 43.362118 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.34
• LOG S: -3.58
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8