2-{[2-(2H-1,2,3-benzotriazol-2-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 719369
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H22N8O2/c1-23(2)18(28)24-7-8-25-14(11-24)9-13(20-25)10-19-17(27)12-26-21-15-5-3-4-6-16(15)22-26/h3-6,9H,7-8,10-12H2,1-2H3,(H,19,27)
• InChIKey: BYXVONVIAAESCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2H-1,2,3-benzotriazol-2-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-{[2-(1,2,3-benzotriazol-2-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-{[(2H-1,2,3-benzotriazol-2-ylacetyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.13
• LOG S: -3.41
• Polar Surface Area: 101.18 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 124.586 cm^3
• Polarizability: 39.586514 Å^3
• Polar Surface Area: 101.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.210185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35434914
• LogD (pH = 7.4): -0.35432208
• Log P: -0.35432112