1-(5-fluoropyrimidin-2-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 778104
• 分子式: C17H16FN5O3
• 平均质量: 357.3390432
• 单一同位素质量: 357.12371762
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: Fc1cnc(nc1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C17H16FN5O3/c18-12-10-19-16(20-11-12)22-7-4-17(5-8-22,15(24)25)23-6-3-13(21-23)14-2-1-9-26-14/h1-3,6,9-11H,4-5,7-8H2,(H,24,25)
• InChIKey: KNFJYHJATGXCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoropyrimidin-2-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-fluoropyrimidin-2-yl)-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• 别名: 1-(5-fluoropyrimidin-2-yl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.985985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49211267
• LogD (pH = 7.4): -1.151395
• Log P: 2.0164626
• 摩尔折射率: 101.0172 cm^3
• 极化性: 34.495735 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: 2.92
• LOG S: -3.9
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4