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

• ChemBase编号: 687903
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(ncc(c1)C(=O)NCCc1ncnn1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C16H18N6O2/c1-21-15(18-11-20-21)7-8-17-16(23)12-9-19-22(10-12)13-5-3-4-6-14(13)24-2/h3-6,9-11H,7-8H2,1-2H3,(H,17,23)
• InChIKey: LBQGZHZRHUVEFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.305606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7515944
• LogD (pH = 7.4): 0.7517003
• Log P: 0.75170213
• 摩尔折射率: 101.5745 cm^3
• 极化性: 33.749798 Å^3
• 极化表面积: 86.86 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: 1
• Log P: 1.01
• LOG S: -2.44
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6