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

• ChemBase编号: 351344
• 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)c1cc(OC)ccc1)C(=O)NCCc1ncnn1C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C16H18N6O2/c1-22-15(18-10-19-22)6-7-17-16(23)14-9-13(20-21-14)11-4-3-5-12(8-11)24-2/h3-5,8-10H,6-7H2,1-2H3,(H,17,23)(H,20,21)
• InChIKey: GWSRPFQPDXCQDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.361037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9229662
• LogD (pH = 7.4): 0.9185343
• Log P: 0.92314446
• 摩尔折射率: 101.5419 cm^3
• 极化性: 34.413334 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: -0.42
• LOG S: -2.53
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6