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

• ChemBase ID: 690654
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: c12n(nc(c1)CN(CCCc1n(ccn1)C)C)CCN(C(=O)OC)C2
• Canonical SMILES: COC(=O)N1CCn2c(C1)cc(n2)CN(CCCc1nccn1C)C
• InChI: InChI=1S/C17H26N6O2/c1-20(7-4-5-16-18-6-8-21(16)2)12-14-11-15-13-22(17(24)25-3)9-10-23(15)19-14/h6,8,11H,4-5,7,9-10,12-13H2,1-3H3
• InChIKey: LWBQJYHXEAPFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.571206
• LogD (pH = 7.4): -0.2697356
• Log P: 0.38855252
• Molar Refractivity: 106.5734 cm^3
• Polarizability: 36.36344 Å^3
• Polar Surface Area: 68.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.7
• LOG S: -1.43
• Polar Surface Area: 68.42 Å^2
• Rotatable Bonds: 7