3-{5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 535608
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H23N5O4/c1-11-18(13(3)24)12(2)23(19-11)10-16(25)21-6-7-22-15(9-21)8-14(20-22)4-5-17(26)27/h8H,4-7,9-10H2,1-3H3,(H,26,27)
• InChIKey: IANHAZTVQXNGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8683343
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3981202
• LogD (pH = 7.4): -3.9779682
• Log P: -0.9501746
• Molar Refractivity: 119.7149 cm^3
• Polarizability: 36.63883 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.18
• LOG S: -3.08
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6