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

• ChemBase ID: 556328
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nn(c3c2cc(cc3)C)C)ccn1
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1ccnc1c1nn3c(c1)CNCCC3)nn2C
• InChI: InChI=1S/C20H23N7/c1-14-4-5-19-16(10-14)18(23-25(19)2)13-26-9-7-22-20(26)17-11-15-12-21-6-3-8-27(15)24-17/h4-5,7,9-11,21H,3,6,8,12-13H2,1-2H3
• InChIKey: DYGPBMBDDQXKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1H-indazole
• IUPAC Traditional name: 1,5-dimethyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]indazole
• Synonyms: 2-{1-[(1,5-dimethyl-1H-indazol-3-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): -1.0284518
• LogD (pH = 7.4): 0.6006689
• Log P: 2.0498216
• Molar Refractivity: 137.9271 cm^3
• Polarizability: 41.514633 Å^3
• Polar Surface Area: 65.49 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: 0.73
• LOG S: -1.45
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3