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

• ChemBase ID: 664752
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(C(NC(=O)c2c3[nH]c(c(c3ccc2)C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H20N4O3/c1-8-9(2)19-15-12(8)6-5-7-13(15)17(23)20-16(18(24)25)14-10(3)21-22-11(14)4/h5-7,16,19H,1-4H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: FQDSFRGOXRAKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8718364
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.14150932
• LogD (pH = 7.4): -1.3820544
• Log P: 1.3921844
• Molar Refractivity: 95.1816 cm^3
• Polarizability: 36.01502 Å^3
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.92
• LOG S: -3.33
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 4