3-butyl-4-ethyl-1-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 664627
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C21H30N4O3/c1-4-6-11-18-22-25(20(27)24(18)5-2)14-19(26)23-13-12-21(28,15-23)17-10-8-7-9-16(17)3/h7-10,28H,4-6,11-15H2,1-3H3
• InChIKey: ZLPBNOJTZMWZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-4-ethyl-2-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-2-{2-[3-hydroxy-3-(2-methylphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 13.654688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3721306
• LogD (pH = 7.4): 2.3721304
• Log P: 2.3721306
• 摩尔折射率: 107.639 cm^3
• 极化性: 41.327003 Å^3
• 极化表面积: 76.45 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: 1
• Log P: 0.93
• LOG S: -2.81
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 7