(cyclopropylmethyl)({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})propylamine

• ChemBase ID: 333131
• Molecular Formular: C18H24FN3O
• Molecular Mass: 317.4010632
• Monoisotopic Mass: 317.19034062
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(CC1CC1)CCC
• Canonical SMILES: CCCN(Cc1c[nH]nc1c1ccc(cc1F)OC)CC1CC1
• InChI: InChI=1S/C18H24FN3O/c1-3-8-22(11-13-4-5-13)12-14-10-20-21-18(14)16-7-6-15(23-2)9-17(16)19/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,20,21)
• InChIKey: RIOOZXRHDIEMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclopropylmethyl)({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})propylamine
• IUPAC Traditional name: (cyclopropylmethyl)({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})propylamine
• Synonyms: (cyclopropylmethyl){[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43654272
• LogD (pH = 7.4): 1.3432186
• Log P: 3.8968406
• Molar Refractivity: 90.9465 cm^3
• Polarizability: 35.782948 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.16
• LOG S: -2.59
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5