4-hydroxy-2-(4-methylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 663337
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(c(C(=O)NCCn2nccc2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCn1cccn1
• InChI: InChI=1S/C17H17N5O2/c1-12-3-5-13(6-4-12)15-19-11-14(17(24)21-15)16(23)18-8-10-22-9-2-7-20-22/h2-7,9,11H,8,10H2,1H3,(H,18,23)(H,19,21,24)
• InChIKey: HZTAZBSSOJJDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(4-methylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(4-methylphenyl)-N-[2-(pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(4-methylphenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.795924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0453713
• LogD (pH = 7.4): 3.0453365
• Log P: 3.0455077
• 摩尔折射率: 112.4365 cm^3
• 极化性: 34.11398 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.02
• LOG S: -3.28
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5