2-{3,5-dimethyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-amido]-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 508284
• Molecular Formular: C16H19N7O3
• Molecular Mass: 357.36716
• Monoisotopic Mass: 357.1549375
• SMILES: c12n(c(cc(n1)C(=O)Nc1c(n(nc1C)CC(=O)O)C)C(C)C)ncn2
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1nc2ncnn2c(c1)C(C)C)C
• InChI: InChI=1S/C16H19N7O3/c1-8(2)12-5-11(19-16-17-7-18-23(12)16)15(26)20-14-9(3)21-22(10(14)4)6-13(24)25/h5,7-8H,6H2,1-4H3,(H,20,26)(H,24,25)
• InChIKey: RJGVKZYGWDJECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-amido]-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: (4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-amido}-3,5-dimethylpyrazol-1-yl)acetic acid
• Synonyms: (4-{[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3644629
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.212872
• LogD (pH = 7.4): -2.4213192
• Log P: 0.6615195
• Molar Refractivity: 117.6409 cm^3
• Polarizability: 34.25207 Å^3
• Polar Surface Area: 127.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.03
• LOG S: -3.09
• Polar Surface Area: 127.3 Å^2
• Rotatable Bonds: 5