4-hydroxy-1-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 451883
• 分子式: C14H14F3N3O4S
• 平均质量: 377.3388696
• 单一同位素质量: 377.0657116
• SMILES: c12c(nn(c1sc(c2)C(=O)N1CCC(C(=O)O)(CC1)O)C)C(F)(F)F
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C14H14F3N3O4S/c1-19-11-7(9(18-19)14(15,16)17)6-8(25-11)10(21)20-4-2-13(24,3-5-20)12(22)23/h6,24H,2-5H2,1H3,(H,22,23)
• InChIKey: PQIDMEZLXVXAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}piperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.6

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.6278126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59447867
• LogD (pH = 7.4): -2.059084
• Log P: 1.2740499
• 摩尔折射率: 91.4257 cm^3
• 极化性: 30.277908 Å^3
• 极化表面积: 95.66 Å^2