methyl 4-methyl-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzoate

• ChemBase ID: 551745
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c2n(c3cc(C(=O)OC)ccc3C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COC(=O)c1ccc(c(c1)n1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C18H19N5O2/c1-12-3-4-13(18(24)25-2)9-16(12)22-7-6-20-17(22)15-10-14-11-19-5-8-23(14)21-15/h3-4,6-7,9-10,19H,5,8,11H2,1-2H3
• InChIKey: WABMBLWSJGUWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzoate
• IUPAC Traditional name: methyl 4-methyl-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)benzoate
• Synonyms: methyl 4-methyl-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0663889
• LogD (pH = 7.4): 1.8316966
• Log P: 2.3986144
• Molar Refractivity: 125.8624 cm^3
• Polarizability: 36.921265 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -2.15
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 4