3-acetyl-N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 653386
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1[nH]nc(c1)C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C20H19FN4O2/c1-14(26)18-11-19(24-23-18)20(27)25(13-16-3-2-9-22-12-16)10-8-15-4-6-17(21)7-5-15/h2-7,9,11-12H,8,10,13H2,1H3,(H,23,24)
• InChIKey: VODXSTLZIRIOQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8330684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0273302
• LogD (pH = 7.4): 1.9679619
• Log P: 2.1015582
• 摩尔折射率: 100.5652 cm^3
• 极化性: 37.220646 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.92
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7