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

• ChemBase ID: 514999
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c12c([nH]c(n1)CCn1c(C3CC3)ccn1)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CCn1nccc1C1CC1
• InChI: InChI=1S/C22H25N5O2/c1-29-19-5-3-2-4-16(19)15-12-17-21(22(28)23-13-15)26-20(25-17)9-11-27-18(8-10-24-27)14-6-7-14/h2-5,8,10,14-15H,6-7,9,11-13H2,1H3,(H,23,28)(H,25,26)
• InChIKey: CWYLJRGQMFTCMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-cyclopropyl-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-(5-cyclopropylpyrazol-1-yl)ethyl]-7-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[2-(5-cyclopropyl-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: 10.331726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9561946
• LogD (pH = 7.4): 1.9895473
• Log P: 1.9904418
• Molar Refractivity: 121.4733 cm^3
• Polarizability: 41.46749 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.37
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6