4-methyl-2-(1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 416219
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H26N6O/c1-14-5-3-7-17-19(14)23-20(22-17)15-6-4-8-26(12-15)21(28)18-11-16-13-25(2)9-10-27(16)24-18/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: JFGOTDZXCRVYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-(1-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 5-methyl-2-{[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2937058
• LogD (pH = 7.4): 2.1051672
• Log P: 2.1231756
• Molar Refractivity: 119.947 cm^3
• Polarizability: 42.210323 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.25
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2