N-[1-({[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-3-carboxamide

• ChemBase ID: 553338
• Molecular Formular: C22H21N5O3S
• Molecular Mass: 435.49884
• Monoisotopic Mass: 435.13651056
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)Cn1ncc(c1)NC(=O)c1cscc1)C
• InChI: InChI=1S/C22H21N5O3S/c1-26(11-15-5-6-19(30-2)21-18(15)4-3-8-23-21)20(28)13-27-12-17(10-24-27)25-22(29)16-7-9-31-14-16/h3-10,12,14H,11,13H2,1-2H3,(H,25,29)
• InChIKey: ZYYJBBOGQMQAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-3-carboxamide
• IUPAC Traditional name: N-[1-({[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}methyl)pyrazol-4-yl]thiophene-3-carboxamide
• Synonyms: N-(1-{2-[[(8-methoxy-5-quinolinyl)methyl](methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.243098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1158297
• LogD (pH = 7.4): 2.1162758
• Log P: 2.116282
• Molar Refractivity: 130.298 cm^3
• Polarizability: 45.720768 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -4.62
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6