N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-6-methylpyridine-2-carboxamide

• ChemBase编号: 671148
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1(c(c(cn1)C(NC(=O)c1nc(ccc1)C)C)C)c1cc(F)ccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C19H19FN4O/c1-12-6-4-9-18(22-12)19(25)23-13(2)17-11-21-24(14(17)3)16-8-5-7-15(20)10-16/h4-11,13H,1-3H3,(H,23,25)
• InChIKey: IVAOMKXOLUYHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-6-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.667201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9160514
• LogD (pH = 7.4): 2.9162378
• Log P: 2.9162402
• 摩尔折射率: 94.8549 cm^3
• 极化性: 35.802677 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4