1-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

• ChemBase编号: 368243
• 分子式: C14H17F3N4OS
• 平均质量: 346.3711896
• 单一同位素质量: 346.10751684
• SMILES: c12c(nn(c1sc(c2)C(=O)NCC1CN(CC1)C)C)C(F)(F)F
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C14H17F3N4OS/c1-20-4-3-8(7-20)6-18-12(22)10-5-9-11(14(15,16)17)19-21(2)13(9)23-10/h5,8H,3-4,6-7H2,1-2H3,(H,18,22)
• InChIKey: UUFACCCQTXARIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.948097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0582973
• LogD (pH = 7.4): 0.56270796
• Log P: 2.1105788
• 摩尔折射率: 92.2496 cm^3
• 极化性: 30.336283 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3