3-(4-methoxyphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 697427
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H18N6O2/c1-9(15-18-10(2)19-22-15)17-16(23)14-8-13(20-21-14)11-4-6-12(24-3)7-5-11/h4-9H,1-3H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: QALUIQNDBVDWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.8877
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6098193
• LogD (pH = 7.4): 1.5967036
• Log P: 1.6103021
• 摩尔折射率: 90.7448 cm^3
• 极化性: 34.41014 Å^3
• 极化表面积: 108.58 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: 5
• 质子供体: 3
• Log P: -0.06
• LOG S: -2.84
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 5