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

• ChemBase编号: 604286
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H19N5O2/c1-11-3-5-13(6-4-11)14-10-15(23-22-14)18(25)19-8-7-16-20-12(2)9-17(24)21-16/h3-6,9-10H,7-8H2,1-2H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: IWKHMFCJXIHBCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.031892
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4494205
• LogD (pH = 7.4): 1.4402999
• Log P: 1.4495748
• 摩尔折射率: 96.7125 cm^3
• 极化性: 36.542255 Å^3
• 极化表面积: 99.24 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: 3
• Log P: 0.71
• LOG S: -2.27
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5