N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase编号: 513973
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN5O2/c1-12-9-13(2)25(19(27)23-12)8-7-17(26)21-10-15-11-22-24-18(15)14-3-5-16(20)6-4-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,21,26)(H,22,24)
• InChIKey: SFDSZDLHAZQFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• 别名: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.296262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8328108
• LogD (pH = 7.4): 1.8329229
• Log P: 1.8329244
• 摩尔折射率: 105.643 cm^3
• 极化性: 40.54075 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.7
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6