3-(3-hydroxy-3-methylbutyl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}benzamide

• ChemBase编号: 328833
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(n[nH]c1CNC(=O)c1cc(CCC(O)(C)C)ccc1)c1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-20(2,27)9-6-14-4-3-5-16(12-14)19(26)22-13-17-23-18(25-24-17)15-7-10-21-11-8-15/h3-5,7-8,10-12,27H,6,9,13H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: RDJYSRCJDFSOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}benzamide

理论计算性质

JChem

• 极化性: 39.64813 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.763533
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1603076
• LogD (pH = 7.4): 2.0127695
• Log P: 2.1637704
• 摩尔折射率: 115.3173 cm^3

Provided by Chembridge

• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 1.59
• LOG S: -3.22