N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 790010
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1n[nH]c(c1)c1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-12-10-13(2)23(18(25)20-12)9-8-19-17(24)16-11-15(21-22-16)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: ONFBAANTHCFHIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-phenyl-1H-pyrazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.07001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1685995
• LogD (pH = 7.4): 1.1597555
• Log P: 1.1687155
• 摩尔折射率: 96.6643 cm^3
• 极化性: 36.61609 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.53
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5