propyl 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase ID: 313839
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(c2nn3c(c2)CN(C(=O)OCCC)CC3)nc2c(n1C)cccc2
• Canonical SMILES: CCCOC(=O)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-3-10-25-18(24)22-8-9-23-13(12-22)11-15(20-23)17-19-14-6-4-5-7-16(14)21(17)2/h4-7,11H,3,8-10,12H2,1-2H3
• InChIKey: CESHFZIDMJFWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.726895
• LogD (pH = 7.4): 2.73692
• Log P: 2.7370496
• Molar Refractivity: 115.1168 cm^3
• Polarizability: 37.549957 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.46
• LOG S: -4.63
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 4