[(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(2,6-difluoro-4-methoxyphenyl)methyl]methylamine

• ChemBase ID: 844145
• Molecular Formular: C16H19F2N3O
• Molecular Mass: 307.3383664
• Monoisotopic Mass: 307.14961868
• SMILES: c1(c(cc(cc1F)OC)F)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C16H19F2N3O/c1-21(8-11-5-16(20-19-11)10-3-4-10)9-13-14(17)6-12(22-2)7-15(13)18/h5-7,10H,3-4,8-9H2,1-2H3,(H,19,20)
• InChIKey: DQCWUMQAJBMXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(2,6-difluoro-4-methoxyphenyl)methyl]methylamine
• IUPAC Traditional name: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(2,6-difluoro-4-methoxyphenyl)methyl]methylamine
• Synonyms: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-(2,6-difluoro-4-methoxybenzyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Log P: 2.7758348
• Molar Refractivity: 81.6176 cm^3
• Polarizability: 30.380564 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.07336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6193936
• LogD (pH = 7.4): 2.77347

供应商提供(Chembridge)

• Log P: 3.15
• LOG S: -3.12
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1