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

• ChemBase ID: 352206
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c1(c2n(c3cc4c([nH]cc4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H18N6/c1-5-19-12-15-11-17(22-24(15)8-1)18-21-7-9-23(18)14-2-3-16-13(10-14)4-6-20-16/h2-4,6-7,9-11,19-20H,1,5,8,12H2
• InChIKey: MXIIQOGTWQMWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.21126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.99748576
• LogD (pH = 7.4): 0.59260505
• Log P: 2.0404377
• Molar Refractivity: 124.7478 cm^3
• Polarizability: 37.84166 Å^3
• Polar Surface Area: 63.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -1.91
• Polar Surface Area: 63.46 Å^2
• Rotatable Bonds: 2