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

• ChemBase编号: 636526
• 分子式: C13H15F3N4O2S
• 平均质量: 348.3440096
• 单一同位素质量: 348.0867814
• SMILES: c12c(nn(c1sc(c2)C(=O)NCC1(CCNC1)O)C)C(F)(F)F
• Canonical SMILES: O=C(c1cc2c(s1)n(nc2C(F)(F)F)C)NCC1(O)CNCC1
• InChI: InChI=1S/C13H15F3N4O2S/c1-20-11-7(9(19-20)13(14,15)16)4-8(23-11)10(21)18-6-12(22)2-3-17-5-12/h4,17,22H,2-3,5-6H2,1H3,(H,18,21)
• InChIKey: KNDKKLZBZYNQAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.654594
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.389682
• LogD (pH = 7.4): -1.9827243
• Log P: 0.84364897
• 摩尔折射率: 88.1532 cm^3
• 极化性: 29.242819 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -2.93
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4