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

• ChemBase编号: 833973
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(Cn1nccc1)C)Cc1ccncc1)C(=O)O
• Canonical SMILES: CC(C(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)O)Cn1cccn1
• InChI: InChI=1S/C20H22N6O3/c1-14(11-25-9-2-6-22-25)19(27)24-10-5-17-16(13-24)18(20(28)29)23-26(17)12-15-3-7-21-8-4-15/h2-4,6-9,14H,5,10-13H2,1H3,(H,28,29)
• InChIKey: JRHUZVHAIBGNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-pyrazol-1-ylmethyl)propanoyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(pyrazol-1-ylmethyl)propanoyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-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: 3.1277955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85114896
• LogD (pH = 7.4): -2.3565445
• Log P: -0.43612236
• 摩尔折射率: 128.0889 cm^3
• 极化性: 39.758133 Å^3
• 极化表面积: 106.14 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: -0.23
• LOG S: -1.89
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6