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

• ChemBase ID: 751006
• Molecular Formular: C19H21ClN6O
• Molecular Mass: 384.86264
• Monoisotopic Mass: 384.146537
• SMILES: c12c([nH]c(n1)CCn1nc(nc1C)C)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)CCn1nc(nc1C)C
• InChI: InChI=1S/C19H21ClN6O/c1-11-22-12(2)26(25-11)8-7-17-23-16-9-14(10-21-19(27)18(16)24-17)13-3-5-15(20)6-4-13/h3-6,14H,7-10H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: SLHUPANRSSZGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.327549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9696845
• LogD (pH = 7.4): 2.0037649
• Log P: 2.0046632
• Molar Refractivity: 115.711 cm^3
• Polarizability: 38.77779 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.75
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4