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

• ChemBase ID: 698376
• Molecular Formular: C18H29N7
• Molecular Mass: 343.46976
• Monoisotopic Mass: 343.24844396
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(N2CCN(CC2)C)C)ccn1
• Canonical SMILES: CN1CCN(CC1)C(Cn1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C18H29N7/c1-15(23-10-8-22(2)9-11-23)14-24-7-5-20-18(24)17-12-16-13-19-4-3-6-25(16)21-17/h5,7,12,15,19H,3-4,6,8-11,13-14H2,1-2H3
• InChIKey: GUWBVUONPCHSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propan-2-yl]piperazine
• IUPAC Traditional name: 1-methyl-4-[1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propan-2-yl]piperazine
• Synonyms: 2-{1-[2-(4-methyl-1-piperazinyl)propyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.404107
• LogD (pH = 7.4): -2.0579543
• Log P: 0.5660564
• Molar Refractivity: 122.0524 cm^3
• Polarizability: 39.28844 Å^3
• Polar Surface Area: 54.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.39
• LOG S: -0.82
• Polar Surface Area: 54.15 Å^2
• Rotatable Bonds: 4