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

• ChemBase编号: 417266
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H19N5O4/c1-26-15-4-8-19-17(20-15)22-10-6-18(7-11-22,16(24)25)23-9-5-13(21-23)14-3-2-12-27-14/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,25)
• InChIKey: BOGYFLLMHFCABO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7058442
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5801934
• LogD (pH = 7.4): -0.9422874
• Log P: 1.2808173
• 摩尔折射率: 107.5775 cm^3
• 极化性: 37.306873 Å^3
• 极化表面积: 106.51 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: 7
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.28
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 5