N-{[7-(1-phenylcyclopropanecarbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase编号: 313632
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: C1(C(=O)N2CCc3n(c(nn3)CNC(=O)c3ccccc3)CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C24H25N5O2/c30-22(18-7-3-1-4-8-18)25-17-21-27-26-20-11-14-28(15-16-29(20)21)23(31)24(12-13-24)19-9-5-2-6-10-19/h1-10H,11-17H2,(H,25,30)
• InChIKey: WCYYAWRUADBVAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1-phenylcyclopropanecarbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC传统名: N-{[7-(1-phenylcyclopropanecarbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: N-({7-[(1-phenylcyclopropyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.807564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.76646
• LogD (pH = 7.4): 1.7665153
• Log P: 1.766516
• 摩尔折射率: 118.9069 cm^3
• 极化性: 44.6061 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.28
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5