3-[4-(1-ethyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(5-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 731349
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(cn(nc1)CC)C1=CCN(CCC(=O)Nc2cc(ccc2C)F)CC1
• Canonical SMILES: CCn1ncc(c1)C1=CCN(CC1)CCC(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C20H25FN4O/c1-3-25-14-17(13-22-25)16-6-9-24(10-7-16)11-8-20(26)23-19-12-18(21)5-4-15(19)2/h4-6,12-14H,3,7-11H2,1-2H3,(H,23,26)
• InChIKey: XWKMRDYQXCGDJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-ethyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(5-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[4-(1-ethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(5-fluoro-2-methylphenyl)propanamide
• 别名: 3-[4-(1-ethyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(5-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.666639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2918836
• LogD (pH = 7.4): 2.0660038
• Log P: 2.9405093
• 摩尔折射率: 115.4406 cm^3
• 极化性: 38.31112 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6