3,5-dimethyl-1-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase ID: 635882
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2[nH]c3c(c2)scc3)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C16H18N4OS/c1-10-7-11(2)20(18-10)12-3-5-19(9-12)16(21)14-8-15-13(17-14)4-6-22-15/h4,6-8,12,17H,3,5,9H2,1-2H3
• InChIKey: ZQHKXNVOZQPXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-(1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}pyrrolidin-3-yl)pyrazole
• Synonyms: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-4H-thieno[3,2-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.81087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.682476
• LogD (pH = 7.4): 1.6837523
• Log P: 1.6852636
• Molar Refractivity: 98.0839 cm^3
• Polarizability: 33.58035 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.89
• LOG S: -3.11
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2