N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 488812
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)C(n1nccc1)CC)cc(cc2F)F
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C18H20F2N4O/c1-3-16(24-8-4-6-22-24)18(25)21-7-5-13-11(2)23-17-14(13)9-12(19)10-15(17)20/h4,6,8-10,16,23H,3,5,7H2,1-2H3,(H,21,25)
• InChIKey: IAQOWHQARGNHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.97933
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9838662
• LogD (pH = 7.4): 2.9839694
• Log P: 2.9839709
• 摩尔折射率: 102.8194 cm^3
• 极化性: 35.290745 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.03
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6