3-(3-fluorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 619675
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C21H17FN4O/c1-26(13-15-6-3-9-19-17(15)8-4-10-23-19)21(27)18-12-24-25-20(18)14-5-2-7-16(22)11-14/h2-12H,13H2,1H3,(H,24,25)
• InChIKey: UTWPPSKQLIVVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-methyl-N-(5-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.549517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6152174
• LogD (pH = 7.4): 3.6327891
• Log P: 3.6333277
• 摩尔折射率: 102.1317 cm^3
• 极化性: 40.475994 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: 2.23
• LOG S: -3.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4