1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-amine

• ChemBase ID: 420281
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1(c(c(cn1)C(N)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(N)C
• InChI: InChI=1S/C13H17N3O/c1-9(14)13-8-15-16(10(13)2)11-4-6-12(17-3)7-5-11/h4-9H,14H2,1-3H3
• InChIKey: YJFDLLWPFSOTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethan-1-amine
• IUPAC Traditional name: 1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
• Synonyms: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3212969
• LogD (pH = 7.4): -0.23107632
• Log P: 1.6432978
• Molar Refractivity: 68.9248 cm^3
• Polarizability: 26.90096 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -1.34
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3