2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1,3,7-trimethyl-1H-indol-2-yl)formamido]acetic acid

• ChemBase ID: 608484
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1n(C)c2c(c1C)cccc2C
• InChI: InChI=1S/C19H22N4O3/c1-9-7-6-8-13-10(2)17(23(5)16(9)13)18(24)20-15(19(25)26)14-11(3)21-22-12(14)4/h6-8,15H,1-5H3,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: FVLQAIKEMUYCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1,3,7-trimethyl-1H-indol-2-yl)formamido]acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)[(1,3,7-trimethylindol-2-yl)formamido]acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9358182
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6815437
• LogD (pH = 7.4): -0.88635993
• Log P: 1.8912965
• Molar Refractivity: 99.8473 cm^3
• Polarizability: 37.779503 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.53
• LOG S: -3.94
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 4