2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole

• ChemBase ID: 853326
• Molecular Formular: C17H22N8
• Molecular Mass: 338.41018
• Monoisotopic Mass: 338.19674274
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2n3c(nn2)CCCC3)ccn1
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1Cc1nnc2n1CCCC2
• InChI: InChI=1S/C17H22N8/c1-2-7-24-15(4-1)20-21-16(24)12-23-9-6-19-17(23)14-10-13-11-18-5-3-8-25(13)22-14/h6,9-10,18H,1-5,7-8,11-12H2
• InChIKey: FOZNCDRDVRNSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-imidazole
• IUPAC Traditional name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazole
• Synonyms: 2-[1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-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): -3.0569775
• LogD (pH = 7.4): -1.4283824
• Log P: 0.020747552
• Molar Refractivity: 117.5087 cm^3
• Polarizability: 36.08442 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.21
• LOG S: -0.94
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 3