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

• ChemBase编号: 629484
• 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)NCCc1nnc([nH]1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C16H18N6O2/c1-10-19-14(21-20-10)6-7-17-16(23)13-9-18-22-15(13)11-4-3-5-12(8-11)24-2/h3-5,8-9H,6-7H2,1-2H3,(H,17,23)(H,18,22)(H,19,20,21)
• InChIKey: VVGHPIAENSMOLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.707841
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3049378
• LogD (pH = 7.4): 0.30384305
• Log P: 0.30594593
• 摩尔折射率: 91.1986 cm^3
• 极化性: 34.425037 Å^3
• 极化表面积: 108.58 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: 3
• Log P: 0.37
• LOG S: -1.9
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6