1-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 471138
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c([nH]nc1C)C)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N5O3/c1-11-14(12(2)21-20-11)5-6-17(25)23-8-7-16-15(10-23)18(19(26)27)22-24(16)9-13-3-4-13/h13H,3-10H2,1-2H3,(H,20,21)(H,26,27)
• InChIKey: HVOGAMOISGGILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.944419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3040246
• LogD (pH = 7.4): -2.4178038
• Log P: 0.2560086
• 摩尔折射率: 112.6505 cm^3
• 极化性: 37.551357 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6