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

• ChemBase编号: 496286
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H18N6O2/c1-9(15-19-10(2)20-22-15)18-16(23)13-8-17-21-14(13)11-5-4-6-12(7-11)24-3/h4-9H,1-3H3,(H,17,21)(H,18,23)(H,19,20,22)
• InChIKey: ARONXGYCUYARBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.943427
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7342099
• LogD (pH = 7.4): 1.7226748
• Log P: 1.7346746
• 摩尔折射率: 90.8673 cm^3
• 极化性: 34.4133 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: 0.54
• LOG S: -2.04
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 5