N-[4-(5-tert-butyl-1H-pyrazol-3-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]propanamide

• ChemBase ID: 774842
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(n[nH]c(c1)C(C)(C)C)C1c2c(NC(=O)C1)cc(c(c2)NC(=O)CC)OC
• Canonical SMILES: CCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-6-18(25)22-15-7-11-12(14-10-17(24-23-14)20(2,3)4)8-19(26)21-13(11)9-16(15)27-5/h7,9-10,12H,6,8H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: RKXULGMFZXIKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-tert-butyl-1H-pyrazol-3-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]propanamide
• IUPAC Traditional name: N-[4-(5-tert-butyl-1H-pyrazol-3-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]propanamide
• Synonyms: N-[4-(5-tert-butyl-1H-pyrazol-3-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.481901
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6169908
• LogD (pH = 7.4): 2.617136
• Log P: 2.6171415
• Molar Refractivity: 106.6155 cm^3
• Polarizability: 39.25829 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.63
• LOG S: -3.83
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 5