1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 770498
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c2n(c3cc4c(OCCO4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H19N5O2/c1-4-19-12-14-10-15(21-23(14)6-1)18-20-5-7-22(18)13-2-3-16-17(11-13)25-9-8-24-16/h2-3,5,7,10-11,19H,1,4,6,8-9,12H2
• InChIKey: UOZFAOHKDJORMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-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): -1.5830594
• LogD (pH = 7.4): 0.0069767893
• Log P: 1.4548082
• Molar Refractivity: 124.6187 cm^3
• Polarizability: 36.88442 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -1.82
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2