N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 530913
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H16N6O/c27-20(17-11-22-19(23-12-17)15-7-4-8-21-9-15)24-10-16-13-25-26-18(16)14-5-2-1-3-6-14/h1-9,11-13H,10H2,(H,24,27)(H,25,26)
• InChIKey: GTHJBZPTQKHONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.93235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2461689
• LogD (pH = 7.4): 2.2544944
• Log P: 2.2546031
• 摩尔折射率: 113.0158 cm^3
• 极化性: 39.95821 Å^3
• 极化表面积: 96.45 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: 1.89
• LOG S: -3.42
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5