N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 776750
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CNC(=O)c2c[nH]nc2c2ccccc2)nc(n1)C
• InChI: InChI=1S/C16H15N5O2/c1-10-19-12(7-14(22)20-10)8-17-16(23)13-9-18-21-15(13)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,17,23)(H,18,21)(H,19,20,22)
• InChIKey: MOHYIAPDTBYAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.911683
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.151015
• LogD (pH = 7.4): 2.1497416
• Log P: 2.1510656
• 摩尔折射率: 86.1582 cm^3
• 极化性: 32.93881 Å^3
• 极化表面积: 103.79 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: 3
• Log P: 0.01
• LOG S: -2.77
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4