N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 572628
• Molecular Formular: C19H18ClN3O2S
• Molecular Mass: 387.88312
• Monoisotopic Mass: 387.08082551
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1)C
• InChI: InChI=1S/C19H18ClN3O2S/c1-11-5-17(23(2)22-11)19(24)21-9-15-7-14-6-13(12-3-4-26-10-12)8-16(20)18(14)25-15/h3-6,8,10,15H,7,9H2,1-2H3,(H,21,24)
• InChIKey: JYZURNLLMQMQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.302086
• LogD (pH = 7.4): 3.3022091
• Log P: 3.3022108
• Molar Refractivity: 113.9843 cm^3
• Polarizability: 40.055035 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.48
• LOG S: -7.38
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4