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

• ChemBase编号: 552497
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cccc(c2)n2cccn2)nn(c1=O)C
• InChI: InChI=1S/C21H26N6O2/c1-3-26-19(23-24(2)21(26)29)14-16-8-12-25(13-9-16)20(28)17-6-4-7-18(15-17)27-11-5-10-22-27/h4-7,10-11,15-16H,3,8-9,12-14H2,1-2H3
• InChIKey: PQVXTSZDHBCXFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0863593
• LogD (pH = 7.4): 2.0864155
• Log P: 2.0864162
• 摩尔折射率: 111.3124 cm^3
• 极化性: 42.117588 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.67
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 5