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

• ChemBase编号: 505722
• 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)c1c(OC)cccc1)C(=O)NC(c1n(cnn1)C)C
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C16H18N6O2/c1-10(15-21-17-9-22(15)2)18-16(23)13-8-12(19-20-13)11-6-4-5-7-14(11)24-3/h4-10H,1-3H3,(H,18,23)(H,19,20)
• InChIKey: XJAGFSMPVSPLSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1736555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6580924
• LogD (pH = 7.4): 0.6512344
• Log P: 0.65830994
• 摩尔折射率: 91.3266 cm^3
• 极化性: 34.425026 Å^3
• 极化表面积: 97.72 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: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -4.46
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 4