4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase ID: 859942
• Molecular Formular: C31H35N3O3S
• Molecular Mass: 529.6929
• Monoisotopic Mass: 529.239913
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2cc(OCCc3cscc3)ccc2)CC2OCCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1)C
• InChI: InChI=1S/C31H35N3O3S/c1-23-17-24(2)34(32-23)20-25-8-10-28(11-9-25)31(35)33(21-30-7-4-14-36-30)19-27-5-3-6-29(18-27)37-15-12-26-13-16-38-22-26/h3,5-6,8-11,13,16-18,22,30H,4,7,12,14-15,19-21H2,1-2H3
• InChIKey: WLLLPXZMPPMNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.530702
• LogD (pH = 7.4): 5.533435
• Log P: 5.53347
• Molar Refractivity: 163.9909 cm^3
• Polarizability: 57.967705 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.81
• LOG S: -8.45
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 11