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

• ChemBase编号: 330902
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)c1c(ccnc1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1cnccc1C)C
• InChI: InChI=1S/C18H17FN4O/c1-12-7-8-20-10-16(12)18(24)23(2)11-14-9-21-22-17(14)13-3-5-15(19)6-4-13/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: VQCRRDZRECAOHD-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.2590055
• LogD (pH = 7.4): 2.304919
• Log P: 2.3055727
• 摩尔折射率: 91.3442 cm^3
• 极化性: 34.69634 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: 2.28
• LOG S: -3.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4