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

• ChemBase编号: 853250
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2nc(ncc2)SC)CC1
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H19N5O3S/c1-27-17-19-8-4-15(20-17)22-10-6-18(7-11-22,16(24)25)23-9-5-13(21-23)14-3-2-12-26-14/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,24,25)
• InChIKey: LGYXFELLQXJJFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7955942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.398923
• LogD (pH = 7.4): 0.009462426
• Log P: 1.5634522
• 摩尔折射率: 113.8732 cm^3
• 极化性: 39.676514 Å^3
• 极化表面积: 97.28 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: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.76
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5