1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 569783
• Molecular Formular: C17H22ClN5O
• Molecular Mass: 347.84248
• Monoisotopic Mass: 347.15128803
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C17H22ClN5O/c1-12-11-14(5-6-19-12)22-7-4-8-23(10-9-22)17(24)16-15(18)13(2)21(3)20-16/h5-6,11H,4,7-10H2,1-3H3
• InChIKey: BDZKZOIDMAKYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15251458
• LogD (pH = 7.4): 0.34746292
• Log P: 1.600452
• Molar Refractivity: 107.2643 cm^3
• Polarizability: 35.525684 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.23
• LOG S: -2.79
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2