7-chloro-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}quinolin-4-amine

• ChemBase ID: 600669
• Molecular Formular: C16H18ClN5
• Molecular Mass: 315.80062
• Monoisotopic Mass: 315.12507328
• SMILES: c1(n(cnn1)C(C)C)CN(c1c2c(cc(cc2)Cl)ncc1)C
• Canonical SMILES: Clc1ccc2c(c1)nccc2N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C16H18ClN5/c1-11(2)22-10-19-20-16(22)9-21(3)15-6-7-18-14-8-12(17)4-5-13(14)15/h4-8,10-11H,9H2,1-3H3
• InChIKey: QVXANJTYOFOICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}quinolin-4-amine
• IUPAC Traditional name: 7-chloro-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylquinolin-4-amine
• Synonyms: 7-chloro-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-quinolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3779554
• LogD (pH = 7.4): 2.3726206
• Log P: 2.558766
• Molar Refractivity: 90.3874 cm^3
• Polarizability: 34.59181 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -4.24
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4