N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-(cyclohexylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 394852
• 分子式: C19H23ClN6O
• 平均质量: 386.87852
• 单一同位素质量: 386.16218707
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C19H23ClN6O/c1-25(12-18-21-15-8-7-14(20)9-16(15)22-18)19(27)17-11-26(24-23-17)10-13-5-3-2-4-6-13/h7-9,11,13H,2-6,10,12H2,1H3,(H,21,22)
• InChIKey: SADBPDRUQAYHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-(cyclohexylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-(cyclohexylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-1-(cyclohexylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.36785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4263668
• LogD (pH = 7.4): 3.5051455
• Log P: 3.5062985
• 摩尔折射率: 115.2181 cm^3
• 极化性: 40.654247 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 3.44
• LOG S: -5.45
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5