2-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 451578
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)nnn(c1)CCC1CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C23H30N6O/c1-16-9-10-18-19(14-16)25-22(24-18)21-8-5-12-29(21)23(30)20-15-28(27-26-20)13-11-17-6-3-2-4-7-17/h9-10,14-15,17,21H,2-8,11-13H2,1H3,(H,24,25)
• InChIKey: SHTJSKDGIFWDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-(1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-pyrrolidinyl)-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.6034355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2378273
• LogD (pH = 7.4): 4.397508
• Log P: 4.400044
• 摩尔折射率: 127.4188 cm^3
• 极化性: 45.332584 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: 4.3
• LOG S: -7.02
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5