5-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 596097
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c12c(nn(c1CCN(C(=O)C1(COC)CCC1)C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H29N3O4/c1-30-16-23(11-6-12-23)22(29)25-14-10-19-18(15-25)20(21(27)28)24-26(19)13-5-9-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-16H2,1H3,(H,27,28)
• InChIKey: XPWHJIQGRPOCSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[1-(methoxymethyl)cyclobutanecarbonyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6032352
• LogD (pH = 7.4): -0.51225513
• Log P: 2.9444559
• 摩尔折射率: 124.9527 cm^3
• 极化性: 43.31558 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.11
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8