1-[({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-N,N-dimethylcyclohexan-1-amine

• ChemBase ID: 392149
• Molecular Formular: C20H29FN4O
• Molecular Mass: 360.4688632
• Monoisotopic Mass: 360.23253979
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCC1(N(C)C)CCCCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C20H29FN4O/c1-25(2)20(9-5-4-6-10-20)14-22-12-15-13-23-24-19(15)17-8-7-16(26-3)11-18(17)21/h7-8,11,13,22H,4-6,9-10,12,14H2,1-3H3,(H,23,24)
• InChIKey: DKRYZWZVSQKVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-N,N-dimethylcyclohexan-1-amine
• IUPAC Traditional name: 1-[({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-N,N-dimethylcyclohexan-1-amine
• Synonyms: 1-[({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-N,N-dimethylcyclohexanamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.1010706
• Log P: 3.5955687
• Molar Refractivity: 103.3601 cm^3
• Polarizability: 40.99546 Å^3
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.210339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28623685

供应商提供(Chembridge)

• Log P: 4.06
• LOG S: -2.01
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2