1-methyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

• ChemBase编号: 794186
• 分子式: C15H19F3N4OS
• 平均质量: 360.3977696
• 单一同位素质量: 360.12316691
• SMILES: c12c(nn(c1sc(c2)C(=O)N[C@@H]1[C@H](NC(C)C)CC1)C)C(F)(F)F
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1cc2c(s1)n(nc2C(F)(F)F)C)C
• InChI: InChI=1S/C15H19F3N4OS/c1-7(2)19-9-4-5-10(9)20-13(23)11-6-8-12(15(16,17)18)21-22(3)14(8)24-11/h6-7,9-10,19H,4-5H2,1-3H3,(H,20,23)/t9-,10+/m1/s1
• InChIKey: VQSKWWJWKJJUAX-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxamide
• 别名: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.037299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23629005
• LogD (pH = 7.4): 0.70422506
• Log P: 2.960495
• 摩尔折射率: 95.4535 cm^3
• 极化性: 32.145836 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.93
• LOG S: -4.33
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4