1-(3-phenylpropyl)-4-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

• ChemBase ID: 729169
• Molecular Formular: C21H32N4
• Molecular Mass: 340.50558
• Monoisotopic Mass: 340.26269704
• SMILES: c1(c(n(nc1C)C)C)CN1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Cc1nn(c(c1CN1CCCN(CC1)CCCc1ccccc1)C)C
• InChI: InChI=1S/C21H32N4/c1-18-21(19(2)23(3)22-18)17-25-14-8-13-24(15-16-25)12-7-11-20-9-5-4-6-10-20/h4-6,9-10H,7-8,11-17H2,1-3H3
• InChIKey: PHLQPNFKPUSPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-[(trimethylpyrazol-4-yl)methyl]-1,4-diazepane
• Synonyms: 1-(3-phenylpropyl)-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.52627325
• LogD (pH = 7.4): 0.8988564
• Log P: 3.0382164
• Molar Refractivity: 118.1294 cm^3
• Polarizability: 40.870632 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -3.28
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6