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

• ChemBase编号: 506638
• 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(Cn1nccc1)C)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC(=O)C(Cn1cccn1)C)c([nH]2)C
• InChI: InChI=1S/C18H20F2N4O/c1-11(10-24-7-3-5-22-24)18(25)21-6-4-14-12(2)23-17-15(14)8-13(19)9-16(17)20/h3,5,7-9,11,23H,4,6,10H2,1-2H3,(H,21,25)
• InChIKey: AYYDKJUAJAWJQU-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-methyl-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methyl-3-(pyrazol-1-yl)propanamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-methyl-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.233987
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.672549
• LogD (pH = 7.4): 2.6726813
• Log P: 2.6726832
• 摩尔折射率: 103.0754 cm^3
• 极化性: 35.29131 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: 2.34
• LOG S: -3.72
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6