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

• ChemBase编号: 569085
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)NC(=O)C)C
• InChI: InChI=1S/C20H25ClN4O2/c1-12(2)10-18(22-13(3)26)20(27)25-9-8-17-16(11-25)19(24-23-17)14-4-6-15(21)7-5-14/h4-7,12,18H,8-11H2,1-3H3,(H,22,26)(H,23,24)/t18-/m0/s1
• InChIKey: PKJPTJDGBSKDQV-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.739868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.531528
• LogD (pH = 7.4): 2.5316176
• Log P: 2.5316205
• 摩尔折射率: 106.3968 cm^3
• 极化性: 41.88831 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: 2.85
• LOG S: -4.58
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4