3-methoxy-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethylthiophene-2-carboxamide

• ChemBase ID: 451388
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)c(cc(s1)C)OC
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1sc(cc1OC)C)C
• InChI: InChI=1S/C19H21N3O3S/c1-13-8-17(25-4)18(26-13)19(23)21(2)11-14-10-20-22(12-14)15-6-5-7-16(9-15)24-3/h5-10,12H,11H2,1-4H3
• InChIKey: OYDDYXDJIHXLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethylthiophene-2-carboxamide
• IUPAC Traditional name: 3-methoxy-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,5-dimethylthiophene-2-carboxamide
• Synonyms: 3-methoxy-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3248982
• LogD (pH = 7.4): 3.3249292
• Log P: 3.3249295
• Molar Refractivity: 102.7767 cm^3
• Polarizability: 38.983017 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -4.28
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6