1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 427790
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2c3c(ncn2)CCC3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1CCC2)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C20H21N5O3/c26-19(27)20(25-9-6-16(23-25)17-5-2-12-28-17)7-10-24(11-8-20)18-14-3-1-4-15(14)21-13-22-18/h2,5-6,9,12-13H,1,3-4,7-8,10-11H2,(H,26,27)
• InChIKey: STQLZQATRLQYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• 别名: 1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.068273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99513966
• LogD (pH = 7.4): -0.39420235
• Log P: 1.1378167
• 摩尔折射率: 113.6257 cm^3
• 极化性: 39.395905 Å^3
• 极化表面积: 97.28 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: 2.29
• LOG S: -3.53
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4