N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(2-ethyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 436615
• 分子式: C20H23F2N5O
• 平均质量: 387.4263264
• 单一同位素质量: 387.18706682
• SMILES: n1(c(c(cn1)C(NC(=O)CCn1c(ncc1)CC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1nccn1CCC(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H23F2N5O/c1-4-19-23-8-10-26(19)9-7-20(28)25-13(2)16-12-24-27(14(16)3)18-6-5-15(21)11-17(18)22/h5-6,8,10-13H,4,7,9H2,1-3H3,(H,25,28)
• InChIKey: HIGHJDKBWSUHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-(2-ethylimidazol-1-yl)propanamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(2-ethyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.101274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.75157
• LogD (pH = 7.4): 2.5486722
• Log P: 2.7456138
• 摩尔折射率: 103.4556 cm^3
• 极化性: 38.96024 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.1
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7