1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase ID: 328506
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: c1(c2n(C(Cc3[nH]nc(c3)C)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C17H23N7/c1-12-8-14(21-20-12)9-13(2)23-7-5-19-17(23)16-10-15-11-18-4-3-6-24(15)22-16/h5,7-8,10,13,18H,3-4,6,9,11H2,1-2H3,(H,20,21)
• InChIKey: YOTHJKPRYBAZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2449362
• LogD (pH = 7.4): -0.6089956
• Log P: 0.8402804
• Molar Refractivity: 115.6176 cm^3
• Polarizability: 35.835167 Å^3
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -1.77
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 4