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

• ChemBase ID: 474485
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c12nc(c3c(nn(c3C)CCC)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CCCn1nc(c(c1C)c1[nH]c2c(n1)C(=O)NCC(C2)(C)C)C
• InChI: InChI=1S/C17H25N5O/c1-6-7-22-11(3)13(10(2)21-22)15-19-12-8-17(4,5)9-18-16(23)14(12)20-15/h6-9H2,1-5H3,(H,18,23)(H,19,20)
• InChIKey: YRJNXVKPQXFKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.345538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9676558
• LogD (pH = 7.4): 1.928701
• Log P: 1.9693592
• Molar Refractivity: 112.4465 cm^3
• Polarizability: 34.513016 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.38
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3