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

• ChemBase编号: 532161
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@@H]1CC[C@H](CC1)O)CCc1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H26N4O3/c1-14-21-23(13-18(25)20-16-7-9-17(24)10-8-16)19(26)22(14)12-11-15-5-3-2-4-6-15/h2-6,16-17,24H,7-13H2,1H3,(H,20,25)/t16-,17-
• InChIKey: YBVIEHDHPIOKGC-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.879844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2078968
• LogD (pH = 7.4): 1.2078968
• Log P: 1.2078968
• 摩尔折射率: 97.8138 cm^3
• 极化性: 37.733673 Å^3
• 极化表面积: 85.24 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: 2
• Log P: -0.6
• LOG S: -2.61
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6