N-[(2S)-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methyl-1-oxopentan-2-yl]acetamide

• ChemBase编号: 767291
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)C1)c1c(F)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F)NC(=O)C)C
• InChI: InChI=1S/C20H25FN4O2/c1-12(2)10-18(22-13(3)26)20(27)25-9-8-17-15(11-25)19(24-23-17)14-6-4-5-7-16(14)21/h4-7,12,18H,8-11H2,1-3H3,(H,22,26)(H,23,24)/t18-/m0/s1
• InChIKey: GYNIFYYFSNBCBL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methyl-1-oxopentan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methyl-1-oxopentan-2-yl]acetamide
• 别名: N-((1S)-1-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-3-methylbutyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.202214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0702443
• LogD (pH = 7.4): 2.0702713
• Log P: 2.070278
• 摩尔折射率: 101.8084 cm^3
• 极化性: 39.6882 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.65
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5