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

• ChemBase编号: 396775
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(c(=O)n(nc1CCC)c1cc(ccc1)C)CC(=O)NCC1(O)CCCCC1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCC1(O)CCCCC1)c1cccc(c1)C
• InChI: InChI=1S/C21H30N4O3/c1-3-8-18-23-25(17-10-7-9-16(2)13-17)20(27)24(18)14-19(26)22-15-21(28)11-5-4-6-12-21/h7,9-10,13,28H,3-6,8,11-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: LZNWILGDMITKSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.131632
• LogD (pH = 7.4): 3.131632
• Log P: 3.131632
• 摩尔折射率: 107.0053 cm^3
• 极化性: 41.31075 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.62
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7