3-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridine

• ChemBase ID: 439194
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c1(c2n(c3cc(cnc3)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1cncc(c1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H18N6/c1-12-7-13(10-18-9-12)21-6-4-19-16(21)15-8-14-11-17-3-2-5-22(14)20-15/h4,6-10,17H,2-3,5,11H2,1H3
• InChIKey: BTQILOCIHJINGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridine
• IUPAC Traditional name: 3-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)pyridine
• Synonyms: 2-[1-(5-methyl-3-pyridinyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1556153
• LogD (pH = 7.4): -0.21876091
• Log P: 1.2374246
• Molar Refractivity: 116.5456 cm^3
• Polarizability: 33.45959 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -0.91
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 2