4-(3-methylpyridin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 835718
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1cc(n2ncnc2)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Nc1cccc(c1)n1ncnc1
• InChI: InChI=1S/C20H23N7O/c1-16-13-21-7-6-19(16)25-8-3-9-26(11-10-25)20(28)24-17-4-2-5-18(12-17)27-15-22-14-23-27/h2,4-7,12-15H,3,8-11H2,1H3,(H,24,28)
• InChIKey: NJNNLRLRRGTLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylpyridin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(3-methylpyridin-4-yl)-N-[3-(1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(3-methylpyridin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1598015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8334467
• LogD (pH = 7.4): 0.8937418
• Log P: 1.8180101
• 摩尔折射率: 111.2252 cm^3
• 极化性: 40.77116 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.92
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3