5-(2-cyclopentyl-2-phenylacetyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 621684
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(nn(c1CCN(C(=O)C(c1ccccc1)C1CCCC1)C2)C)C(=O)O
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c1-23-17-11-12-24(13-16(17)19(22-23)21(26)27)20(25)18(15-9-5-6-10-15)14-7-3-2-4-8-14/h2-4,7-8,15,18H,5-6,9-13H2,1H3,(H,26,27)
• InChIKey: CKXGOHUEGCBNQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclopentyl-2-phenylacetyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2-cyclopentyl-2-phenylacetyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[cyclopentyl(phenyl)acetyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1326754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53747046
• LogD (pH = 7.4): -0.5783098
• Log P: 2.8783436
• 摩尔折射率: 113.8028 cm^3
• 极化性: 39.002136 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4