N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-fluoro-N-methylpyridine-4-carboxamide

• ChemBase编号: 659406
• 分子式: C14H17FN4O
• 平均质量: 276.3093832
• 单一同位素质量: 276.1386394
• SMILES: C(=O)(c1c(F)cncc1)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1ccncc1F)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H17FN4O/c1-9-11(10(2)18-17-9)5-7-19(3)14(20)12-4-6-16-8-13(12)15/h4,6,8H,5,7H2,1-3H3,(H,17,18)
• InChIKey: ZRMWLVUPNLFOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-fluoro-N-methylpyridine-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-fluoro-N-methylpyridine-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-fluoro-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8410954
• LogD (pH = 7.4): 0.8444743
• Log P: 0.8445175
• 摩尔折射率: 75.7855 cm^3
• 极化性: 27.426937 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: 0.0
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4