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

• ChemBase ID: 636526
• Molecular Formular: C13H15F3N4O2S
• Molecular Mass: 348.3440096
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxamide
• Synonyms: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.654594
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.389682
• LogD (pH = 7.4): -1.9827243
• Log P: 0.84364897
• Molar Refractivity: 88.1532 cm^3
• Polarizability: 29.242819 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.39
• LOG S: -2.93
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4