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

• ChemBase编号: 855252
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1nc([nH]n1)N)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C21H27N7O2/c22-20-24-18(25-26-20)11-23-19(29)14-8-9-16-17(10-14)27(12-13-6-7-13)21(30)28(16)15-4-2-1-3-5-15/h8-10,13,15H,1-7,11-12H2,(H,23,29)(H3,22,24,25,26)
• InChIKey: UEKLMYFLHTZMGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.367637
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.966382
• LogD (pH = 7.4): 2.9393232
• Log P: 2.982649
• 摩尔折射率: 114.3164 cm^3
• 极化性: 42.090034 Å^3
• 极化表面积: 120.24 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: 3
• Log P: 2.09
• LOG S: -5.15
• 极化表面积: 123.62 Å^2
• 可自由旋转的化学键: 6