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

• ChemBase编号: 606532
• 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)CC(=O)NCCc1c([nH]nc1C)C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N6O2/c1-14-18(15(2)23-22-14)9-11-21-19(27)13-26-20(28)25(16(3)24-26)12-10-17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: IRPJVQAXKQMWRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.843188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4402014
• LogD (pH = 7.4): 1.4435517
• Log P: 1.4435946
• 摩尔折射率: 107.9263 cm^3
• 极化性: 40.396152 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.5
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 8