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

• ChemBase ID: 565987
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-13(2)24-17-7-5-4-6-15(17)20-18(24)12-22-8-9-23-14(11-22)10-16(21-23)19(25)26-3/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: NIJNQLYXRQAPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7245557
• LogD (pH = 7.4): 2.3436794
• Log P: 2.3612628
• Molar Refractivity: 109.9801 cm^3
• Polarizability: 39.001312 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.66
• LOG S: -3.04
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5