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

• ChemBase编号: 649826
• 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)NCCc1n(cnn1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1nncn1C
• InChI: InChI=1S/C16H18N6O2/c1-22-10-18-21-15(22)7-8-17-16(23)14-9-13(19-20-14)11-3-5-12(24-2)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,17,23)(H,19,20)
• InChIKey: NHIUSGOPRQYAQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.460072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32631883
• LogD (pH = 7.4): 0.32288286
• Log P: 0.3265584
• 摩尔折射率: 91.5321 cm^3
• 极化性: 34.41875 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.57
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6