4-(4-ethyl-1,4-diazepane-1-carbonyl)-8-methyl-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 579753
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2CCN(CCC2)CC)c2c(nc(c3c[nH]nc3)c1)c(ccc2)C
• Canonical SMILES: CCN1CCCN(CC1)C(=O)c1cc(nc2c1cccc2C)c1cn[nH]c1
• InChI: InChI=1S/C21H25N5O/c1-3-25-8-5-9-26(11-10-25)21(27)18-12-19(16-13-22-23-14-16)24-20-15(2)6-4-7-17(18)20/h4,6-7,12-14H,3,5,8-11H2,1-2H3,(H,22,23)
• InChIKey: UZZGTDOYWSIYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-1,4-diazepane-1-carbonyl)-8-methyl-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-(4-ethyl-1,4-diazepane-1-carbonyl)-8-methyl-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 4-[(4-ethyl-1,4-diazepan-1-yl)carbonyl]-8-methyl-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.384187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11156466
• LogD (pH = 7.4): 1.6625357
• Log P: 2.5434613
• Molar Refractivity: 108.008 cm^3
• Polarizability: 43.04551 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -4.26
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3