1-cyclohexyl-4-[3-(1H-pyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 419901
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: N1(C(=O)CN(C(=O)CCn2nccc2)CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C23H31N5O3/c29-22(10-14-27-13-6-12-25-27)26-15-21(31-18-19-7-4-5-11-24-19)16-28(23(30)17-26)20-8-2-1-3-9-20/h4-7,11-13,20-21H,1-3,8-10,14-18H2
• InChIKey: GZFOUXFPWBQNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[3-(1H-pyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[3-(pyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-[3-(1H-pyrazol-1-yl)propanoyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.414804
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0954403
• LogD (pH = 7.4): 1.1036088
• Log P: 1.103714
• Molar Refractivity: 126.7536 cm^3
• Polarizability: 45.124443 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.16
• LOG S: -2.89
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7