N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 701197
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C20H26N6O2/c1-5-18-14(2)22-25(15(18)3)12-11-21-19(27)13-24-16(4)23-26(20(24)28)17-9-7-6-8-10-17/h6-10H,5,11-13H2,1-4H3,(H,21,27)
• InChIKey: RIEBLZCRADVLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.156074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9561409
• LogD (pH = 7.4): 1.9586395
• Log P: 1.9586715
• 摩尔折射率: 117.9159 cm^3
• 极化性: 40.299973 Å^3
• 极化表面积: 82.83 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: 2.63
• LOG S: -4.23
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 7