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

• ChemBase ID: 646905
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(Cc2occc2)CO)ccn1
• Canonical SMILES: OCC(Cn1ccnc1c1nn2c(c1)CNCCC2)Cc1ccco1
• InChI: InChI=1S/C18H23N5O2/c24-13-14(9-16-3-1-8-25-16)12-22-7-5-20-18(22)17-10-15-11-19-4-2-6-23(15)21-17/h1,3,5,7-8,10,14,19,24H,2,4,6,9,11-13H2
• InChIKey: HEAVOZYZUAATLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]propan-1-ol
• IUPAC Traditional name: 3-(furan-2-yl)-2-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]propan-1-ol
• Synonyms: 3-(2-furyl)-2-{[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]methyl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.406774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4712656
• LogD (pH = 7.4): -0.8337449
• Log P: 0.61561036
• Molar Refractivity: 116.3794 cm^3
• Polarizability: 36.600956 Å^3
• Polar Surface Area: 81.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.42
• LOG S: -1.63
• Polar Surface Area: 81.04 Å^2
• Rotatable Bonds: 6