2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)formamido]acetic acid

• ChemBase ID: 316127
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-10-15(11(2)21-20-10)16(18(25)26)19-17(24)14-9-13(22-23(14)3)12-7-5-4-6-8-12/h4-9,16H,1-3H3,(H,19,24)(H,20,21)(H,25,26)
• InChIKey: MLPVJTAEPHIART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)formamido]acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)[(2-methyl-5-phenylpyrazol-3-yl)formamido]acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6693258
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5900388
• LogD (pH = 7.4): -1.9189239
• Log P: 0.8860882
• Molar Refractivity: 107.4493 cm^3
• Polarizability: 36.815636 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: 1.57
• LOG S: -3.12
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5