7-(4-chlorophenyl)-2-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 514143
• Molecular Formular: C20H20ClN5O
• Molecular Mass: 381.8587
• Monoisotopic Mass: 381.13563797
• SMILES: c12nc(C3(CC3)Cn3cncc3)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C20H20ClN5O/c21-15-3-1-13(2-4-15)14-9-16-17(18(27)23-10-14)25-19(24-16)20(5-6-20)11-26-8-7-22-12-26/h1-4,7-8,12,14H,5-6,9-11H2,(H,23,27)(H,24,25)
• InChIKey: XUSVMGNPUCIMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorophenyl)-2-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 7-(4-chlorophenyl)-2-[1-(imidazol-1-ylmethyl)cyclopropyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 7-(4-chlorophenyl)-2-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.082755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8895562
• LogD (pH = 7.4): 2.37286
• Log P: 2.4414477
• Molar Refractivity: 103.6932 cm^3
• Polarizability: 39.072376 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.85
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4