4-ethyl-3-{1-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 704930
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cc(n3cccc3)ccc2O)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C21H25N5O3/c1-3-26-19(22-23(2)21(26)29)15-7-6-12-25(14-15)20(28)17-13-16(8-9-18(17)27)24-10-4-5-11-24/h4-5,8-11,13,15,27H,3,6-7,12,14H2,1-2H3
• InChIKey: IECGZQHNDKPXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-hydroxy-5-(pyrrol-1-yl)benzoyl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]piperidin-3-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.257195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2757814
• LogD (pH = 7.4): 3.2699013
• Log P: 3.275857
• 摩尔折射率: 119.9549 cm^3
• 极化性: 41.7882 Å^3
• 极化表面积: 81.38 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.93
• 极化表面积: 85.29 Å^2
• 可自由旋转的化学键: 4