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

• ChemBase编号: 785864
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc(c3nc[nH]n3)ccc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C20H23N7O/c1-26-8-10-27(11-9-26)19-17(6-3-7-21-19)13-22-20(28)16-5-2-4-15(12-16)18-23-14-24-25-18/h2-7,12,14H,8-11,13H2,1H3,(H,22,28)(H,23,24,25)
• InChIKey: WOXCJXBSEJSDIN-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-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.576966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.12245095
• LogD (pH = 7.4): 1.8124317
• Log P: 2.1245
• 摩尔折射率: 121.5536 cm^3
• 极化性: 41.038116 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: 1.38
• LOG S: -3.13
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5