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

• ChemBase编号: 595494
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@@H]1CC[C@H](CC1)O)c1cc2c(OCO2)cc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H22N4O5/c1-11-20-21(9-17(24)19-12-2-5-14(23)6-3-12)18(25)22(11)13-4-7-15-16(8-13)27-10-26-15/h4,7-8,12,14,23H,2-3,5-6,9-10H2,1H3,(H,19,24)/t12-,14-
• InChIKey: GMPXCSILKNLTGE-MQMHXKEQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(trans-4-hydroxycyclohexyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.504637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47595438
• LogD (pH = 7.4): 0.47595435
• Log P: 0.47595438
• 摩尔折射率: 93.9907 cm^3
• 极化性: 36.59288 Å^3
• 极化表面积: 103.7 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: 6
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.37
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4