2-{[(4-tert-butylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 692828
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(C(C)(C)C)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)C(C)(C)C)N(C)C
• InChI: InChI=1S/C21H29N5O2/c1-21(2,3)16-8-6-15(7-9-16)19(27)22-13-17-12-18-14-25(20(28)24(4)5)10-11-26(18)23-17/h6-9,12H,10-11,13-14H2,1-5H3,(H,22,27)
• InChIKey: UWJZDBXMMYTWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-tert-butylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-{[(4-tert-butylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-{[(4-tert-butylbenzoyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8569697
• LogD (pH = 7.4): 1.856997
• Log P: 1.8569974
• Molar Refractivity: 120.8853 cm^3
• Polarizability: 41.356655 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.82
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4