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

• ChemBase编号: 405956
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)c2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C19H19N3O4S/c1-13-4-5-16(27-13)17(23)21-10-7-19(8-11-21,18(24)25)22-9-6-14(20-22)15-3-2-12-26-15/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: PTYMXINHSHCFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8735704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2356979
• LogD (pH = 7.4): -0.360021
• Log P: 2.8671758
• 摩尔折射率: 110.5799 cm^3
• 极化性: 38.70412 Å^3
• 极化表面积: 88.57 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.21
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4