2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 688382
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c12n(nc(c1)CN(Cc1nccs1)C)CCN(C(=O)Nc1ccccc1)C2
• Canonical SMILES: CN(Cc1nccs1)Cc1nn2c(c1)CN(CC2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H22N6OS/c1-23(14-18-20-7-10-27-18)12-16-11-17-13-24(8-9-25(17)22-16)19(26)21-15-5-3-2-4-6-15/h2-7,10-11H,8-9,12-14H2,1H3,(H,21,26)
• InChIKey: UQXSCCIULBCOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5104012
• LogD (pH = 7.4): 1.7017947
• Log P: 1.7048731
• Molar Refractivity: 117.9841 cm^3
• Polarizability: 40.127796 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -3.18
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5