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

• ChemBase编号: 727330
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1CCCCC1)Cc1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)O)CN1CCCCC1
• InChI: InChI=1S/C20H25N5O3/c26-18(14-23-9-4-1-5-10-23)24-11-7-17-16(13-24)19(20(27)28)22-25(17)12-15-6-2-3-8-21-15/h2-3,6,8H,1,4-5,7,9-14H2,(H,27,28)
• InChIKey: VTTDIDAFXIHWJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0018759
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1066601
• LogD (pH = 7.4): -2.1892097
• Log P: -2.072612
• 摩尔折射率: 115.4615 cm^3
• 极化性: 39.65629 Å^3
• 极化表面积: 91.56 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.09
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5