1-methyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 791102
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c1(c(n(nc1)C)N)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)ccc1c1cnn(c1N)C
• InChI: InChI=1S/C13H17N3O3/c1-16-13(14)9(7-15-16)8-5-6-10(17-2)12(19-4)11(8)18-3/h5-7H,14H2,1-4H3
• InChIKey: PWJMKRWRDLPHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-methyl-4-(2,3,4-trimethoxyphenyl)pyrazol-3-amine
• Synonyms: 1-methyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83415145
• LogD (pH = 7.4): 0.8356632
• Log P: 0.8356825
• Molar Refractivity: 83.4409 cm^3
• Polarizability: 28.535 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -1.21
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4