3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 686502
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: n1(C2CN(C2)Cc2cn(nc2)CCC(=O)O)nc(cc1C)C
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C15H21N5O2/c1-11-5-12(2)20(17-11)14-9-18(10-14)7-13-6-16-19(8-13)4-3-15(21)22/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,21,22)
• InChIKey: PDRSBCLZBYDJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7877746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8550042
• LogD (pH = 7.4): -2.7136958
• Log P: -1.8248814
• Molar Refractivity: 104.7229 cm^3
• Polarizability: 31.215242 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -4.96
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6