N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 673912
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1[nH]nc(c1)c1ccc(s1)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-4-22-14-9-20(3)8-13(14)17-16(21)12-7-11(18-19-12)15-6-5-10(2)23-15/h5-7,13-14H,4,8-9H2,1-3H3,(H,17,21)(H,18,19)/t13-,14-/m0/s1
• InChIKey: LZKUNVHILAMBLE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.001184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.015923383
• LogD (pH = 7.4): 1.641335
• Log P: 1.8443137
• Molar Refractivity: 91.491 cm^3
• Polarizability: 35.739468 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.21
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5