N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 438931
• 分子式: C20H20F2N4O2
• 平均质量: 386.3952064
• 单一同位素质量: 386.15543234
• SMILES: n1(nc(cc1C)C)CCC(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C20H20F2N4O2/c1-13-10-14(2)26(25-13)9-7-19(27)24-12-15-4-3-8-23-20(15)28-18-6-5-16(21)11-17(18)22/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,24,27)
• InChIKey: GQBQAHFPLGQDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.710103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7476304
• LogD (pH = 7.4): 2.7506769
• Log P: 2.7507162
• 摩尔折射率: 111.6483 cm^3
• 极化性: 37.6595 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.94
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7