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

• ChemBase编号: 522182
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCN(Cc2occc2)CC1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H24N4O4/c1-21-16-6-9-23(12-15(16)17(20-21)19(25)26)18(24)13-4-7-22(8-5-13)11-14-3-2-10-27-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,25,26)
• InChIKey: SWNABZYPDZUZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-{[1-(2-furylmethyl)piperidin-4-yl]carbonyl}-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: 3.1322386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1158798
• LogD (pH = 7.4): -2.162764
• Log P: -2.1162655
• 摩尔折射率: 110.6868 cm^3
• 极化性: 37.454876 Å^3
• 极化表面积: 91.81 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.42
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4