1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase ID: 840439
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)n(ncc1)C
• Canonical SMILES: Cn1nccc1C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-21-18(10-11-20-21)19(24)23-14-6-13-22(15-16-23)12-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11H,5-6,9,12-16H2,1H3
• InChIKey: NPGUXCNNCJHVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpyrazole-3-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
• Synonyms: 1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7771887
• LogD (pH = 7.4): 0.99119055
• Log P: 1.9838817
• Molar Refractivity: 108.5948 cm^3
• Polarizability: 36.785908 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.98
• LOG S: -2.42
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5