{4-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 355646
• 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)N1CC(COCC1)CO)C)C(F)(F)F
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C14H16F3N3O3S/c1-19-13-9(11(18-19)14(15,16)17)4-10(24-13)12(22)20-2-3-23-7-8(5-20)6-21/h4,8,21H,2-3,5-7H2,1H3
• InChIKey: KBLLMDQLAWZWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3950431
• LogD (pH = 7.4): 1.3950433
• Log P: 1.3950433
• 摩尔折射率: 91.5012 cm^3
• 极化性: 30.302387 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 0.9
• LOG S: -2.62
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3