3-(3-fluorophenyl)-N-[1-(6-methylpyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 596503
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC(c1cnc(cc1)C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC(c1ccc(nc1)C)C
• InChI: InChI=1S/C18H17FN4O/c1-11-6-7-14(9-20-11)12(2)22-18(24)16-10-21-23-17(16)13-4-3-5-15(19)8-13/h3-10,12H,1-2H3,(H,21,23)(H,22,24)
• InChIKey: ZACCBRRBTRQGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[1-(6-methylpyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[1-(6-methylpyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[1-(6-methyl-3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.650762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3037026
• LogD (pH = 7.4): 2.5748312
• Log P: 2.5822697
• 摩尔折射率: 90.1671 cm^3
• 极化性: 34.714203 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.41
• LOG S: -2.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4