N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 777916
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C17H24N6O/c1-13-7-4-5-8-15(13)22-9-6-10-23(12-11-22)17(24)19-16-18-14(2)21(3)20-16/h4-5,7-8H,6,9-12H2,1-3H3,(H,19,20,24)
• InChIKey: HHKSEOHHYLQKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.649629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.053618
• LogD (pH = 7.4): 2.1777155
• Log P: 2.179575
• 摩尔折射率: 108.3105 cm^3
• 极化性: 34.948887 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.25
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2