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

• ChemBase编号: 496235
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H14N6O2/c1-8-16-13(20-17-8)7-15-14(22)12-6-11(18-19-12)9-2-4-10(21)5-3-9/h2-6,21H,7H2,1H3,(H,15,22)(H,18,19)(H,16,17,20)
• InChIKey: SFVAYSQHQGKUEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.791731
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.0018648
• LogD (pH = 7.4): 0.98536485
• Log P: 1.0024399
• 摩尔折射率: 81.7686 cm^3
• 极化性: 30.66548 Å^3
• 极化表面积: 119.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.99
• LOG S: -1.26
• 极化表面积: 119.58 Å^2
• 可自由旋转的化学键: 4