3,5-dimethyl-1-(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}azetidin-3-yl)-1H-pyrazole

• ChemBase ID: 478890
• Molecular Formular: C18H26N4S
• Molecular Mass: 330.49084
• Monoisotopic Mass: 330.18781785
• SMILES: n1(C2CN(C2)Cc2sc(cc2)CN2CCCC2)nc(cc1C)C
• Canonical SMILES: Cc1cc(nn1C1CN(C1)Cc1ccc(s1)CN1CCCC1)C
• InChI: InChI=1S/C18H26N4S/c1-14-9-15(2)22(19-14)16-10-21(11-16)13-18-6-5-17(23-18)12-20-7-3-4-8-20/h5-6,9,16H,3-4,7-8,10-13H2,1-2H3
• InChIKey: QIMVSMPVDBOHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}azetidin-3-yl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-(1-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}azetidin-3-yl)pyrazole
• Synonyms: 3,5-dimethyl-1-(1-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}azetidin-3-yl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3439715
• LogD (pH = 7.4): 1.0816205
• Log P: 2.755912
• Molar Refractivity: 107.7932 cm^3
• Polarizability: 36.990658 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -2.39
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5