1-(cyclopentylcarbamoyl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 762409
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1)NC1CCCC1
• InChI: InChI=1S/C19H24N4O4/c24-17(25)19(23-10-7-15(21-23)16-6-3-13-27-16)8-11-22(12-9-19)18(26)20-14-4-1-2-5-14/h3,6-7,10,13-14H,1-2,4-5,8-9,11-12H2,(H,20,26)(H,24,25)
• InChIKey: DWRIZUWYZCLHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylcarbamoyl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclopentylcarbamoyl)-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• 别名: 1-[(cyclopentylamino)carbonyl]-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.264331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4409547
• LogD (pH = 7.4): -1.2896762
• Log P: 1.6990916
• 摩尔折射率: 107.9498 cm^3
• 极化性: 38.494026 Å^3
• 极化表面积: 100.6 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.19
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 4