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

• ChemBase ID: 465212
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: c12n(nc(c1)CNC(=O)C(N1CCCCCC1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C(N1CCCCCC1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-15(23-8-6-4-5-7-9-23)18(26)20-13-16-12-17-14-24(19(27)22(2)3)10-11-25(17)21-16/h12,15H,4-11,13-14H2,1-3H3,(H,20,26)
• InChIKey: ZUOULXICOARGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.5
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.4462905
• LogD (pH = 7.4): -0.67231154
• Log P: 0.2129642
• Molar Refractivity: 116.2148 cm^3
• Polarizability: 40.238255 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.730054
• H Acceptors: 4