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)benzamide

• ChemBase ID: 313359
• Molecular Formular: C23H22ClN5O2
• Molecular Mass: 435.90608
• Monoisotopic Mass: 435.14620265
• SMILES: n12c(nnc1CCN(C(=O)/C=C/c1cc(Cl)ccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)/C=C/C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1ccccc1
• InChI: InChI=1S/C23H22ClN5O2/c24-19-8-4-5-17(15-19)9-10-22(30)28-12-11-20-26-27-21(29(20)14-13-28)16-25-23(31)18-6-2-1-3-7-18/h1-10,15H,11-14,16H2,(H,25,31)/b10-9+
• InChIKey: UNKXAKCUZJXONT-MDZDMXLPSA-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)benzamide
• 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)benzamide
• 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)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2603216
• LogD (pH = 7.4): 2.2603774
• Log P: 2.2603781
• Molar Refractivity: 122.1327 cm^3
• Polarizability: 45.20402 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -6.74
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5