2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 548791
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c([nH]c(n1)CCn1nc(cc1C)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CCn1nc(cc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-13-10-14(2)26(25-13)9-8-19-23-17-11-15(12-22-21(27)20(17)24-19)16-6-4-5-7-18(16)28-3/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: XOIBIVQFTKMBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-7-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-7-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.331919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6610564
• LogD (pH = 7.4): 1.6971134
• Log P: 1.6980428
• Molar Refractivity: 118.8714 cm^3
• Polarizability: 40.274845 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -3.13
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5