4-(hydroxymethyl)-1-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 730949
• 分子式: C14H16F3N3O3S
• 平均质量: 363.3553496
• 单一同位素质量: 363.08644705
• SMILES: c12c(nn(c1sc(c2)C(=O)N1CCC(CC1)(O)CO)C)C(F)(F)F
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C14H16F3N3O3S/c1-19-12-8(10(18-19)14(15,16)17)6-9(24-12)11(22)20-4-2-13(23,7-21)3-5-20/h6,21,23H,2-5,7H2,1H3
• InChIKey: BXIRNWMDYVIWBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8015861
• LogD (pH = 7.4): 0.801586
• Log P: 0.80158615
• 摩尔折射率: 91.4832 cm^3
• 极化性: 30.23818 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.63
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2