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

• ChemBase编号: 542948
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H19N5O3/c1-11-9-12(2)23(18(26)20-11)8-7-19-17(25)15-10-14(21-22-15)13-5-3-4-6-16(13)24/h3-6,9-10,24H,7-8H2,1-2H3,(H,19,25)(H,21,22)
• InChIKey: DTCVFZNXMBXGAA-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]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816151
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8649334
• LogD (pH = 7.4): 0.8489629
• Log P: 0.86515015
• 摩尔折射率: 98.6452 cm^3
• 极化性: 37.239132 Å^3
• 极化表面积: 110.68 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: 3
• Log P: -1.03
• LOG S: -1.63
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5