1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 772935
• 分子式: C12H14F3N5OS2
• 平均质量: 365.3976696
• 单一同位素质量: 365.05918675
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C12H14F3N5OS2/c1-7-17-18-11(23-7)22-5-3-4-16-10(21)8-6-9(12(13,14)15)19-20(8)2/h6H,3-5H2,1-2H3,(H,16,21)
• InChIKey: WHZXKRDMBIYWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.035418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6276001
• LogD (pH = 7.4): 1.6276027
• Log P: 1.6276028
• 摩尔折射率: 95.4234 cm^3
• 极化性: 30.057499 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.37
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7