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

• ChemBase编号: 423213
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: n1(ncc(c1)CNC(=O)c1cnc(nc1)CC)c1cc(F)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C17H16FN5O/c1-2-16-19-9-13(10-20-16)17(24)21-7-12-8-22-23(11-12)15-5-3-4-14(18)6-15/h3-6,8-11H,2,7H2,1H3,(H,21,24)
• InChIKey: NHIMHTKKMHKWGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.064935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0840228
• LogD (pH = 7.4): 2.0840652
• Log P: 2.0840666
• 摩尔折射率: 89.1394 cm^3
• 极化性: 33.16836 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.7
• LOG S: -3.02
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5