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

• ChemBase编号: 680953
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cncc1)C)C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccncc1C)Cc1ccncc1
• InChI: InChI=1S/C20H19N5O3/c1-13-10-22-8-4-15(13)19(26)24-9-5-17-16(12-24)18(20(27)28)23-25(17)11-14-2-6-21-7-3-14/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,27,28)
• InChIKey: KFYWYEPURDTACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylpyridine-4-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-methylpyridine-4-carbonyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(3-methylisonicotinoyl)-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: 3.028082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57807
• LogD (pH = 7.4): -2.079684
• Log P: -0.357718
• 摩尔折射率: 113.9675 cm^3
• 极化性: 38.063946 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.17
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4