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

• ChemBase ID: 828605
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2cnccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C16H18N6/c1-3-13(10-17-4-1)12-21-8-6-19-16(21)15-9-14-11-18-5-2-7-22(14)20-15/h1,3-4,6,8-10,18H,2,5,7,11-12H2
• InChIKey: ADNXCXTZHOLXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]pyridine
• Synonyms: 2-[1-(3-pyridinylmethyl)-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): -2.455183
• LogD (pH = 7.4): -0.6613812
• Log P: 0.7905179
• Molar Refractivity: 106.0201 cm^3
• Polarizability: 32.76499 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.94
• LOG S: 0.45
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3