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

• ChemBase ID: 723775
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CC1OCCCC1
• Canonical SMILES: C1CCC(OC1)Cn1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C16H23N5O/c1-2-9-22-14(4-1)12-20-8-6-18-16(20)15-10-13-11-17-5-3-7-21(13)19-15/h6,8,10,14,17H,1-5,7,9,11-12H2
• InChIKey: PNJHRCGXUKODOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-2-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(oxan-2-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(tetrahydro-2H-pyran-2-ylmethyl)-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): -1.9368792
• LogD (pH = 7.4): -0.30241275
• Log P: 1.1468749
• Molar Refractivity: 106.4201 cm^3
• Polarizability: 33.2391 Å^3
• Polar Surface Area: 56.9 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: -0.65
• LOG S: -1.15
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 3