N-(3-hydroxy-3-methylbutyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

• ChemBase编号: 598857
• 分子式: C14H18F3N3O2S
• 平均质量: 349.3718296
• 单一同位素质量: 349.10718249
• SMILES: c12c(nn(c1sc(c2)C(=O)N(CCC(O)(C)C)C)C)C(F)(F)F
• Canonical SMILES: CN(C(=O)c1cc2c(s1)n(nc2C(F)(F)F)C)CCC(O)(C)C
• InChI: InChI=1S/C14H18F3N3O2S/c1-13(2,22)5-6-19(3)11(21)9-7-8-10(14(15,16)17)18-20(4)12(8)23-9/h7,22H,5-6H2,1-4H3
• InChIKey: WTIKLCVMLDNQSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-methylbutyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-methylbutyl)-N,1-dimethyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxamide
• 别名: N-(3-hydroxy-3-methylbutyl)-N,1-dimethyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.354307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3168693
• LogD (pH = 7.4): 2.3168693
• Log P: 2.3168693
• 摩尔折射率: 91.7917 cm^3
• 极化性: 30.212828 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.68
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4