N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 409221
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C20H23N7O/c1-25-10-12-26(13-11-25)19-16(6-5-9-21-19)14-22-20(28)18-15-23-24-27(18)17-7-3-2-4-8-17/h2-9,15H,10-14H2,1H3,(H,22,28)
• InChIKey: NTBRAWSNPIIJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.266527
• LogD (pH = 7.4): 1.4197749
• Log P: 1.7289276
• 摩尔折射率: 109.8772 cm^3
• 极化性: 41.04544 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.98
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5