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

• ChemBase编号: 535117
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C(Cn2ncnc2)C)cccn1
• Canonical SMILES: CC(C(=O)NCc1cccnc1N1CCN(CC1)C)Cn1ncnc1
• InChI: InChI=1S/C17H25N7O/c1-14(11-24-13-18-12-21-24)17(25)20-10-15-4-3-5-19-16(15)23-8-6-22(2)7-9-23/h3-5,12-14H,6-11H2,1-2H3,(H,20,25)
• InChIKey: PLPRQPONFZYKFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5500008
• LogD (pH = 7.4): 0.13656022
• Log P: 0.44572365
• 摩尔折射率: 109.4608 cm^3
• 极化性: 36.52156 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.15
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6