N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 851987
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2c(N3CCN(CC3)C)nccc2)cccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H22N8O/c1-26-9-11-27(12-10-26)18-14(5-4-8-20-18)13-21-19(28)16-7-3-2-6-15(16)17-22-24-25-23-17/h2-8H,9-13H2,1H3,(H,21,28)(H,22,23,24,25)
• InChIKey: WFUVGVOTVOKCQZ-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-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.065782
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7128725
• LogD (pH = 7.4): -0.38165203
• Log P: -0.6241012
• 摩尔折射率: 120.6432 cm^3
• 极化性: 40.18718 Å^3
• 极化表面积: 102.93 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: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.37
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5