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

• ChemBase编号: 367913
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc([nH]n1)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N6O3/c1-10-20-16(23-22-10)9-19-17(26)11-2-7-15-14(8-11)21-18(27)24(15)12-3-5-13(25)6-4-12/h2,7-8,12-13,25H,3-6,9H2,1H3,(H,19,26)(H,21,27)(H,20,22,23)/t12-,13-
• InChIKey: QIYATTOQTFQNCO-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-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: 9.045122
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.9837297
• LogD (pH = 7.4): 0.9747371
• Log P: 0.98418784
• 摩尔折射率: 101.195 cm^3
• 极化性: 36.74274 Å^3
• 极化表面积: 123.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.35
• LOG S: -2.31
• 极化表面积: 128.69 Å^2
• 可自由旋转的化学键: 4