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

• ChemBase编号: 456120
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCc2c(N3CCN(CC3)C)nccc2)cccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C20H23N7O/c1-26-9-11-27(12-10-26)19-15(5-4-8-21-19)13-22-20(28)17-7-3-2-6-16(17)18-23-14-24-25-18/h2-8,14H,9-13H2,1H3,(H,22,28)(H,23,24,25)
• InChIKey: ZPKFZNXFFZQVRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.845487
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.12236123
• LogD (pH = 7.4): 1.7997721
• Log P: 1.9652939
• 摩尔折射率: 121.5536 cm^3
• 极化性: 41.04374 Å^3
• 极化表面积: 90.04 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: 2
• Log P: 0.55
• LOG S: -2.42
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5