5-(2,3-dihydro-1H-indene-1-carbonyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 680137
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c12c(nn(c1CCN(C(=O)C1c3c(CC1)cccc3)C2)CCC(C)C)C(=O)O
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)C1CCc2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C22H27N3O3/c1-14(2)9-12-25-19-10-11-24(13-18(19)20(23-25)22(27)28)21(26)17-8-7-15-5-3-4-6-16(15)17/h3-6,14,17H,7-13H2,1-2H3,(H,27,28)
• InChIKey: DEOPPHXOCYFJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-indene-1-carbonyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2,3-dihydro-1H-indene-1-carbonyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(2,3-dihydro-1H-inden-1-ylcarbonyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0407375
• LogD (pH = 7.4): -0.07475297
• Log P: 3.381958
• 摩尔折射率: 118.9146 cm^3
• 极化性: 40.83722 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.74
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5