3-[5-({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 787623
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC(=O)NC(c1ccc(cc1)C)C)CC2
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-14-3-5-16(6-4-14)15(2)21-19(25)13-23-9-10-24-18(12-23)11-17(22-24)7-8-20(26)27/h3-6,11,15H,7-10,12-13H2,1-2H3,(H,21,25)(H,26,27)
• InChIKey: BFBCYKXVYVMSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(2-{[1-(4-methylphenyl)ethyl]amino}-2-oxoethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8026145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22381553
• LogD (pH = 7.4): -1.6495036
• Log P: 0.04708585
• Molar Refractivity: 113.7735 cm^3
• Polarizability: 39.353184 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -3.04
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7