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

• ChemBase ID: 663012
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(cc3c(c2)CCC3)OC)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H25N5O/c1-27-20-11-16-5-2-4-15(16)10-17(20)14-25-9-7-23-21(25)19-12-18-13-22-6-3-8-26(18)24-19/h7,9-12,22H,2-6,8,13-14H2,1H3
• InChIKey: YVKSUNYWWLCIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-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): -0.22209005
• LogD (pH = 7.4): 1.409008
• Log P: 2.8582046
• Molar Refractivity: 127.5214 cm^3
• Polarizability: 40.822353 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -2.2
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4