1-ethyl-5-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 425851
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(Cc3occc3)CCC1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C1CCCN(C1)Cc1ccco1)C(=O)O
• InChI: InChI=1S/C20H26N4O4/c1-2-24-17-7-9-23(13-16(17)18(21-24)20(26)27)19(25)14-5-3-8-22(11-14)12-15-6-4-10-28-15/h4,6,10,14H,2-3,5,7-9,11-13H2,1H3,(H,26,27)
• InChIKey: LRAOLROUPZQMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1119099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6036283
• LogD (pH = 7.4): -1.6292338
• Log P: -1.6034001
• 摩尔折射率: 115.2814 cm^3
• 极化性: 39.2858 Å^3
• 极化表面积: 91.81 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: 0.86
• LOG S: -2.75
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5