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

• ChemBase编号: 406168
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCc1nnc([nH]1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C15H16N6O2/c1-9-17-14(21-18-9)6-7-16-15(23)13-8-12(19-20-13)10-2-4-11(22)5-3-10/h2-5,8,22H,6-7H2,1H3,(H,16,23)(H,19,20)(H,17,18,21)
• InChIKey: YVDQZJICTLPJNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.13661
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.0789742
• LogD (pH = 7.4): 0.07226229
• Log P: 0.08005301
• 摩尔折射率: 86.5938 cm^3
• 极化性: 32.513493 Å^3
• 极化表面积: 119.58 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: 4
• Log P: -0.83
• LOG S: -1.5
• 极化表面积: 119.58 Å^2
• 可自由旋转的化学键: 5