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

• ChemBase编号: 608969
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c2cc(C(=O)NCc3c(N4CCN(CC4)C)nccc3)ccc2)cnnc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H23N7O/c1-25-8-10-26(11-9-25)19-17(5-3-7-21-19)13-22-20(28)16-4-2-6-18(12-16)27-14-23-24-15-27/h2-7,12,14-15H,8-11,13H2,1H3,(H,22,28)
• InChIKey: ZCMSTZJPRHYHFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.14975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0888953
• LogD (pH = 7.4): 0.5975423
• Log P: 0.9066967
• 摩尔折射率: 121.4456 cm^3
• 极化性: 41.043945 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: 0.72
• LOG S: -2.57
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5