N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 637248
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1(ncc(c1)CN(C(=O)CCn1c(=O)cccc1C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C20H21FN4O2/c1-15-4-3-5-20(27)24(15)11-10-19(26)23(2)13-16-12-22-25(14-16)18-8-6-17(21)7-9-18/h3-9,12,14H,10-11,13H2,1-2H3
• InChIKey: ZOOXGCONSATDIJ-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-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.47
• LOG S: -3.14
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.7509785
• LogD (pH = 7.4): 1.7510093
• Log P: 1.7510098
• 摩尔折射率: 104.3514 cm^3
• 极化性: 38.527267 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0