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

• ChemBase编号: 835285
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cc(Cn3nccc3)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H26N6O2/c1-3-27-19(23-24(2)21(27)29)18-9-5-11-25(15-18)20(28)17-8-4-7-16(13-17)14-26-12-6-10-22-26/h4,6-8,10,12-13,18H,3,5,9,11,14-15H2,1-2H3
• InChIKey: FFOWSHRPHDEJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}-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): 2.120114
• LogD (pH = 7.4): 2.1202354
• Log P: 2.1202369
• 摩尔折射率: 121.7376 cm^3
• 极化性: 41.373886 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: -1.17
• LOG S: -2.39
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 5