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

• ChemBase编号: 733889
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C17H17N5O2/c1-11(14-7-8-18-10-19-14)22(2)17(24)16-9-15(20-21-16)12-3-5-13(23)6-4-12/h3-11,23H,1-2H3,(H,20,21)
• InChIKey: RTRCRUSOKDBUKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.13227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6759893
• LogD (pH = 7.4): 1.668256
• Log P: 1.6761326
• 摩尔折射率: 90.4884 cm^3
• 极化性: 34.850464 Å^3
• 极化表面积: 95.0 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: 2
• Log P: -0.96
• LOG S: -1.47
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4