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

• ChemBase ID: 718859
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCN1c2c(CC1)cccc2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H26N6/c1-2-6-20-17(5-1)7-13-25(20)10-4-11-26-14-9-23-21(26)19-15-18-16-22-8-3-12-27(18)24-19/h1-2,5-6,9,14-15,22H,3-4,7-8,10-13,16H2
• InChIKey: LCPVGSOTFKYNGV-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]-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propyl]-2,3-dihydroindole
• Synonyms: 2-{1-[3-(2,3-dihydro-1H-indol-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): -0.8369854
• LogD (pH = 7.4): 0.84339666
• Log P: 2.2933302
• Molar Refractivity: 130.257 cm^3
• Polarizability: 41.37185 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.06
• LOG S: -1.74
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 5