2-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 773879
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(ncc(c1)CNC(=O)c1cnc(nc1)CC)c1cc(OC)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cnn(c1)c1cccc(c1)OC
• InChI: InChI=1S/C18H19N5O2/c1-3-17-19-10-14(11-20-17)18(24)21-8-13-9-22-23(12-13)15-5-4-6-16(7-15)25-2/h4-7,9-12H,3,8H2,1-2H3,(H,21,24)
• InChIKey: AAXGEXBYZUMHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.064936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7409679
• LogD (pH = 7.4): 1.7410103
• Log P: 1.7410117
• 摩尔折射率: 95.3862 cm^3
• 极化性: 36.0115 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.9
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6