4-(pyridin-2-ylmethyl)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 678753
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccn1)Nc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C20H23N7O/c28-20(24-17-5-7-19(8-6-17)27-16-21-15-23-27)26-11-3-10-25(12-13-26)14-18-4-1-2-9-22-18/h1-2,4-9,15-16H,3,10-14H2,(H,24,28)
• InChIKey: HSMNCIJMTACBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-ylmethyl)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(pyridin-2-ylmethyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(pyridin-2-ylmethyl)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.498844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.026846586
• LogD (pH = 7.4): 1.1458467
• Log P: 1.2194135
• 摩尔折射率: 109.7759 cm^3
• 极化性: 41.23276 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.21
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4