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

• ChemBase ID: 741754
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(c2n(c3cnc(cc3)OC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc(cn1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H18N6O/c1-23-15-4-3-12(11-19-15)21-8-6-18-16(21)14-9-13-10-17-5-2-7-22(13)20-14/h3-4,6,8-9,11,17H,2,5,7,10H2,1H3
• InChIKey: FTYJLHWPYQHMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8767071
• LogD (pH = 7.4): -0.2870245
• Log P: 1.1607895
• Molar Refractivity: 118.2811 cm^3
• Polarizability: 34.20392 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -1.15
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 3