5-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 836033
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c12c(nn(c1CCN(C(=O)[C@H]1N(C(=O)C)CCC1)C2)CC1CC1)C(=O)O
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-11(23)21-7-2-3-15(21)17(24)20-8-6-14-13(10-20)16(18(25)26)19-22(14)9-12-4-5-12/h12,15H,2-10H2,1H3,(H,25,26)/t15-/m0/s1
• InChIKey: CRDJLIOTJOMXBJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-{[(2S)-1-acetylpyrrolidin-2-yl]carbonyl}-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1321907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4804974
• LogD (pH = 7.4): -3.595972
• Log P: -0.13925777
• 摩尔折射率: 104.8855 cm^3
• 极化性: 35.515556 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.72
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4