2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(2H-indazol-2-yl)acetamido]acetic acid

• ChemBase ID: 461136
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(C(NC(=O)Cn2nc3c(c2)cccc3)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)[nH]nc1C)C(=O)O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C16H17N5O3/c1-9-14(10(2)19-18-9)15(16(23)24)17-13(22)8-21-7-11-5-3-4-6-12(11)20-21/h3-7,15H,8H2,1-2H3,(H,17,22)(H,18,19)(H,23,24)
• InChIKey: RSUQTRGSKNVMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(2H-indazol-2-yl)acetamido]acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)[2-(indazol-2-yl)acetamido]acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)[(2H-indazol-2-ylacetyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7095833
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2816585
• LogD (pH = 7.4): -2.657184
• Log P: 0.14736883
• Molar Refractivity: 97.7142 cm^3
• Polarizability: 33.67503 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.95
• LOG S: -2.4
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5