2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-(prop-2-en-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 586379
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(c2nn3c(c2)CN(C(=O)NCC=C)CC3)nc2c(n1C)cccc2
• Canonical SMILES: C=CCNC(=O)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H20N6O/c1-3-8-19-18(25)23-9-10-24-13(12-23)11-15(21-24)17-20-14-6-4-5-7-16(14)22(17)2/h3-7,11H,1,8-10,12H2,2H3,(H,19,25)
• InChIKey: QKCOFKXHCJLLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-(prop-2-en-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-(1-methyl-1,3-benzodiazol-2-yl)-N-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: N-allyl-2-(1-methyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8496538
• LogD (pH = 7.4): 1.8596789
• Log P: 1.8598083
• Molar Refractivity: 116.9567 cm^3
• Polarizability: 37.757862 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.61
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3