3-(3-methyl-1H-pyrazol-1-yl)-N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 785959
• Molecular Formular: C30H34N4O2
• Molecular Mass: 482.61656
• Monoisotopic Mass: 482.26817635
• SMILES: c1(nc2c(cc1CN(C(=O)CCn1nc(cc1)C)CC1OCCC1)cc(cc2)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1ccccc1C)CN(C(=O)CCn1ccc(n1)C)CC1CCCO1
• InChI: InChI=1S/C30H34N4O2/c1-21-10-11-28-24(17-21)18-25(30(31-28)27-9-5-4-7-22(27)2)19-33(20-26-8-6-16-36-26)29(35)13-15-34-14-12-23(3)32-34/h4-5,7,9-12,14,17-18,26H,6,8,13,15-16,19-20H2,1-3H3
• InChIKey: XLJQAMFDNKZLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1H-pyrazol-1-yl)-N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: N-{[6-methyl-2-(2-methylphenyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.243507
• LogD (pH = 7.4): 5.2484536
• Log P: 5.248517
• Molar Refractivity: 153.5877 cm^3
• Polarizability: 57.39274 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.12
• LOG S: -7.09
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8