{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amine

• ChemBase ID: 718244
• Molecular Formular: C18H25FN4
• Molecular Mass: 316.4163032
• Monoisotopic Mass: 316.20632504
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(CN1CCCC1)(C)C
• Canonical SMILES: CC(CN1CCCC1)(NCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H25FN4/c1-18(2,13-23-9-3-4-10-23)20-11-15-12-21-22-17(15)14-5-7-16(19)8-6-14/h5-8,12,20H,3-4,9-11,13H2,1-2H3,(H,21,22)
• InChIKey: KNOHQLRVGNHWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]amine
• Synonyms: (1,1-dimethyl-2-pyrrolidin-1-ylethyl){[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6436474
• LogD (pH = 7.4): 0.78897434
• Log P: 3.1331499
• Molar Refractivity: 92.5911 cm^3
• Polarizability: 36.640106 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.33
• LOG S: -3.34
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 6