2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-7-methoxy-N,N-dimethylquinoline-4-carboxamide

• ChemBase ID: 495545
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CCO)c1)cc(cc2)OC
• Canonical SMILES: OCCn1ncc(c1)c1nc2cc(OC)ccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C18H20N4O3/c1-21(2)18(24)15-9-16(12-10-19-22(11-12)6-7-23)20-17-8-13(25-3)4-5-14(15)17/h4-5,8-11,23H,6-7H2,1-3H3
• InChIKey: AYHBVGOYPLEUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-7-methoxy-N,N-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: 2-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-methoxy-N,N-dimethylquinoline-4-carboxamide
• Synonyms: 2-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-7-methoxy-N,N-dimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0419394
• LogD (pH = 7.4): 1.0420539
• Log P: 1.0420554
• Molar Refractivity: 105.2742 cm^3
• Polarizability: 37.964405 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -2.38
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5