1-cyclohexyl-3-(cyclopropylmethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 351923
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1nc([nH]n1)C)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C22H28N6O2/c1-14-24-20(26-25-14)12-23-21(29)16-9-10-18-19(11-16)27(13-15-7-8-15)22(30)28(18)17-5-3-2-4-6-17/h9-11,15,17H,2-8,12-13H2,1H3,(H,23,29)(H,24,25,26)
• InChIKey: CWKMQOWUFWOSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.04521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.283089
• LogD (pH = 7.4): 3.2740984
• Log P: 3.2835472
• 摩尔折射率: 114.5834 cm^3
• 极化性: 42.700005 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.36
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 6