4-hydroxy-2-phenyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 653274
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(c(C(=O)NCc2cn(nc2)CCC)cnc1c1ccccc1)O
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-2-8-23-12-13(10-21-23)9-20-17(24)15-11-19-16(22-18(15)25)14-6-4-3-5-7-14/h3-7,10-12H,2,8-9H2,1H3,(H,20,24)(H,19,22,25)
• InChIKey: PHSSNXZTEOGQSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.78627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3197286
• LogD (pH = 7.4): 3.319633
• Log P: 3.3198073
• 摩尔折射率: 117.1915 cm^3
• 极化性: 35.947342 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.71
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6