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

• ChemBase ID: 582221
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCn1ncc2c1cccc2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCn1ncc2c1cccc2
• InChI: InChI=1S/C20H23N7/c1-2-6-19-16(5-1)14-23-27(19)11-4-9-25-12-8-22-20(25)18-13-17-15-21-7-3-10-26(17)24-18/h1-2,5-6,8,12-14,21H,3-4,7,9-11,15H2
• InChIKey: SFEICXLNNMRZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]-1H-indazole
• IUPAC Traditional name: 1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propyl]indazole
• Synonyms: 2-{1-[3-(1H-indazol-1-yl)propyl]-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): -1.4952005
• LogD (pH = 7.4): 0.14277083
• Log P: 1.5921358
• Molar Refractivity: 137.7499 cm^3
• Polarizability: 41.597237 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -1.61
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5