1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 834713
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Cc2c([nH]c3c2cccc3F)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H23FN4O/c1-12-9-13(2)25(23-12)15-7-8-24(11-15)19(26)10-17-14(3)22-20-16(17)5-4-6-18(20)21/h4-6,9,15,22H,7-8,10-11H2,1-3H3
• InChIKey: GPXGDDWQLMHXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}-7-fluoro-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1983743
• LogD (pH = 7.4): 2.2011082
• Log P: 2.2011433
• 摩尔折射率: 110.734 cm^3
• 极化性: 38.399914 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3