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

• ChemBase编号: 831322
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c2c(CNC(=O)c3cc(CCC(O)(C)C)ccc3)cccn2)ncnc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C20H23N5O2/c1-20(2,27)9-8-15-5-3-6-16(11-15)19(26)23-12-17-7-4-10-22-18(17)25-14-21-13-24-25/h3-7,10-11,13-14,27H,8-9,12H2,1-2H3,(H,23,26)
• InChIKey: JWRRESXHKQSOQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.797617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.211062
• LogD (pH = 7.4): 2.21115
• Log P: 2.2111511
• 摩尔折射率: 105.567 cm^3
• 极化性: 38.97659 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.65
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7