3,5-dimethyl-1-[(4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}phenyl)methyl]-1H-pyrazole

• ChemBase ID: 442167
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12n(nc(c1)C)CCCN(C(=O)c1ccc(Cn3nc(cc3C)C)cc1)C2
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N1CCCn2c(C1)cc(n2)C)C
• InChI: InChI=1S/C21H25N5O/c1-15-11-17(3)26(23-15)13-18-5-7-19(8-6-18)21(27)24-9-4-10-25-20(14-24)12-16(2)22-25/h5-8,11-12H,4,9-10,13-14H2,1-3H3
• InChIKey: ZPHMOCJCUHIDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[(4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}phenyl)methyl]-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-[(4-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}phenyl)methyl]pyrazole
• Synonyms: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8430907
• LogD (pH = 7.4): 1.8465973
• Log P: 1.8466421
• Molar Refractivity: 129.0684 cm^3
• Polarizability: 39.641853 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.3
• LOG S: -2.96
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3