5-(3-methoxy-2,2-dimethylpropanoyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 378603
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(COC)(C)C)Cc1ccncc1)C(=O)O
• Canonical SMILES: COCC(C(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)O)(C)C
• InChI: InChI=1S/C19H24N4O4/c1-19(2,12-27-3)18(26)22-9-6-15-14(11-22)16(17(24)25)21-23(15)10-13-4-7-20-8-5-13/h4-5,7-8H,6,9-12H2,1-3H3,(H,24,25)
• InChIKey: CXJLDXQEESPRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxy-2,2-dimethylpropanoyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-methoxy-2,2-dimethylpropanoyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(3-methoxy-2,2-dimethylpropanoyl)-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.095216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5715596
• LogD (pH = 7.4): -2.0770864
• Log P: -0.15244912
• 摩尔折射率: 110.641 cm^3
• 极化性: 37.732307 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.81
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6