3-chloro-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyridine-4-carboxamide

• ChemBase编号: 451150
• 分子式: C17H14ClFN4O
• 平均质量: 344.7706632
• 单一同位素质量: 344.08401699
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)c1c(Cl)cncc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1ccncc1Cl)C
• InChI: InChI=1S/C17H14ClFN4O/c1-23(17(24)14-6-7-20-9-15(14)18)10-12-8-21-22-16(12)11-2-4-13(19)5-3-11/h2-9H,10H2,1H3,(H,21,22)
• InChIKey: XPJRUFUXMSGKCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.587648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.396011
• LogD (pH = 7.4): 2.396166
• Log P: 2.3961961
• 摩尔折射率: 91.1078 cm^3
• 极化性: 34.85404 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4