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

• ChemBase编号: 500046
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C17H21N3O4S/c1-25-12-5-15(21)19-9-6-17(7-10-19,16(22)23)20-8-4-13(18-20)14-3-2-11-24-14/h2-4,8,11H,5-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: MFXXXKVFGMQIAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.236302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22787586
• LogD (pH = 7.4): -1.4961232
• Log P: 1.5124024
• 摩尔折射率: 105.0444 cm^3
• 极化性: 37.45882 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6