N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-ethyl-2-methylquinoline-4-carboxamide

• ChemBase ID: 740626
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(NC(=O)c2c3c(nc(c2)C)ccc(c3)CC)C2CC2)ncnn1CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC(c1ncnn1CC)C1CC1
• InChI: InChI=1S/C21H25N5O/c1-4-14-6-9-18-16(11-14)17(10-13(3)24-18)21(27)25-19(15-7-8-15)20-22-12-23-26(20)5-2/h6,9-12,15,19H,4-5,7-8H2,1-3H3,(H,25,27)
• InChIKey: AXKHSACUCLXXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-ethyl-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-ethyl-2-methylquinoline-4-carboxamide
• Synonyms: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-ethyl-2-methyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1776109
• LogD (pH = 7.4): 3.1828315
• Log P: 3.1828985
• Molar Refractivity: 116.6411 cm^3
• Polarizability: 40.90611 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.39
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6