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

• ChemBase编号: 544641
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1O)CCn1cccn1
• InChI: InChI=1S/C16H17N5O2/c1-20(9-10-21-8-4-7-17-21)16(23)14-11-13(18-19-14)12-5-2-3-6-15(12)22/h2-8,11,22H,9-10H2,1H3,(H,18,19)
• InChIKey: CKYAYLQZWVTWJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.804965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4541605
• LogD (pH = 7.4): 1.4379133
• Log P: 1.4545146
• 摩尔折射率: 98.2322 cm^3
• 极化性: 33.45911 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: -0.54
• LOG S: -1.74
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5