5-(pyrrolidin-2-yl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]thiophene-2-carboxamide

• ChemBase ID: 757382
• Molecular Formular: C17H18N4OS2
• Molecular Mass: 358.48102
• Monoisotopic Mass: 358.09220322
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C17H18N4OS2/c22-17(15-6-5-14(24-15)13-4-1-8-18-13)20-16-7-9-19-21(16)11-12-3-2-10-23-12/h2-3,5-7,9-10,13,18H,1,4,8,11H2,(H,20,22)
• InChIKey: SRRVGMWAVPXEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-2-yl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-(pyrrolidin-2-yl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]thiophene-2-carboxamide
• Synonyms: 5-(2-pyrrolidinyl)-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.114158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1361297
• LogD (pH = 7.4): 1.3246638
• Log P: 3.2888703
• Molar Refractivity: 108.3839 cm^3
• Polarizability: 36.615047 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -3.6
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5