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

• ChemBase ID: 563894
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: c1(c2n([C@H]3c4c(CC3)cccc4)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C19H21N5/c1-2-5-16-14(4-1)6-7-18(16)23-11-9-21-19(23)17-12-15-13-20-8-3-10-24(15)22-17/h1-2,4-5,9,11-12,18,20H,3,6-8,10,13H2/t18-/m1/s1
• InChIKey: MBGFHKMTUGVRMS-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[(1S)-2,3-dihydro-1H-inden-1-yl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5231305
• LogD (pH = 7.4): 1.1033368
• Log P: 2.5524147
• Molar Refractivity: 115.7578 cm^3
• Polarizability: 36.550938 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -1.38
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 2