N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 689052
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)CCCn2ncnc2)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)CCCn1ncnc1
• InChI: InChI=1S/C18H27N7O/c1-23-8-4-9-24(12-11-23)18-16(5-2-7-20-18)13-21-17(26)6-3-10-25-15-19-14-22-25/h2,5,7,14-15H,3-4,6,8-13H2,1H3,(H,21,26)
• InChIKey: CFOIJLOQJUVRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.264252
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6667428
• LogD (pH = 7.4): -0.8143194
• Log P: 0.25135833
• 摩尔折射率: 114.5067 cm^3
• 极化性: 38.35929 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.41
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7