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

• ChemBase编号: 853674
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nnc1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-21(2,27)13-12-16-8-10-17(11-9-16)20(26)22-14-19-24-23-15-25(19)18-6-4-3-5-7-18/h8-11,15,18,27H,3-7,12-14H2,1-2H3,(H,22,26)
• InChIKey: PMYMAPZCPXDCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4521465
• LogD (pH = 7.4): 2.452257
• Log P: 2.4522583
• 摩尔折射率: 108.2835 cm^3
• 极化性: 40.520473 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.11
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7