N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(pyridin-3-yl)propanamide

• ChemBase编号: 328632
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1(ncc(c1)CN(C(=O)CCc1cnccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C19H19FN4O/c1-23(19(25)9-4-15-3-2-10-21-11-15)13-16-12-22-24(14-16)18-7-5-17(20)6-8-18/h2-3,5-8,10-12,14H,4,9,13H2,1H3
• InChIKey: CQOKSYYYBMKONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-3-(pyridin-3-yl)propanamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3393505
• LogD (pH = 7.4): 2.4299707
• Log P: 2.4312935
• 摩尔折射率: 94.616 cm^3
• 极化性: 36.16158 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6