4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 325815
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)c2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H18N4O4S/c1-12-19-14(11-27-12)16(23)21-8-5-18(6-9-21,17(24)25)22-7-4-13(20-22)15-3-2-10-26-15/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,24,25)
• InChIKey: WWTQGJQAXPAYHU-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-methyl-1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6277232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39348504
• LogD (pH = 7.4): -1.8574005
• Log P: 1.4761415
• 摩尔折射率: 107.9108 cm^3
• 极化性: 37.860977 Å^3
• 极化表面积: 101.46 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: 0.69
• LOG S: -2.61
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4