N-ethyl-2-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 571986
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c12n(nc(c1)CN1Cc3n(nc(c3)C)CC1)CCCN(C(=O)NCC)C2
• Canonical SMILES: CCNC(=O)N1CCCn2c(C1)cc(n2)CN1CCn2c(C1)cc(n2)C
• InChI: InChI=1S/C18H27N7O/c1-3-19-18(26)23-5-4-6-24-17(13-23)10-15(21-24)11-22-7-8-25-16(12-22)9-14(2)20-25/h9-10H,3-8,11-13H2,1-2H3,(H,19,26)
• InChIKey: ACGSZSAJAONTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: N-ethyl-2-({2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N-ethyl-2-[(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3303919
• LogD (pH = 7.4): -0.36804473
• Log P: -0.32018045
• Molar Refractivity: 122.9077 cm^3
• Polarizability: 37.899937 Å^3
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.3
• LOG S: -2.86
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 3