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

• ChemBase ID: 415453
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1cc2c(OCO2)cc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O2/c1-5-20-12-15-11-16(22-24(15)7-1)19-21-6-9-23(19)8-4-14-2-3-17-18(10-14)26-13-25-17/h2-3,6,9-11,20H,1,4-5,7-8,12-13H2
• InChIKey: TYKFWRMUOULPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[2-(1,3-benzodioxol-5-yl)ethyl]-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): -1.1668496
• LogD (pH = 7.4): 0.47072864
• Log P: 1.9200851
• Molar Refractivity: 118.6989 cm^3
• Polarizability: 37.890625 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -1.46
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4