N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 516192
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCn1nnc2c1cccc2
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H21N7O/c1-22-8-4-9-23-13(12-22)11-15(20-23)17(25)18-7-10-24-16-6-3-2-5-14(16)19-21-24/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,18,25)
• InChIKey: ZBTFEXPTNNLGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.66530424
• LogD (pH = 7.4): 0.7128282
• Log P: 0.86453855
• Molar Refractivity: 117.1862 cm^3
• Polarizability: 36.619522 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -2.21
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4