1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 405693
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(c2nn3c(c2)CN(C(=O)CN2CCCC2)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)CN1CCCC1
• InChI: InChI=1S/C21H26N6O/c1-24-19-8-3-2-7-17(19)22-21(24)18-13-16-14-26(11-6-12-27(16)23-18)20(28)15-25-9-4-5-10-25/h2-3,7-8,13H,4-6,9-12,14-15H2,1H3
• InChIKey: WNWRQMCNSUHLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-(1-methyl-1H-benzimidazol-2-yl)-5-(pyrrolidin-1-ylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6573461
• LogD (pH = 7.4): 1.0747738
• Log P: 1.5956837
• Molar Refractivity: 130.056 cm^3
• Polarizability: 43.19256 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.71
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 3