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

• ChemBase ID: 550769
• Molecular Formular: C20H23FN4
• Molecular Mass: 338.4218232
• Monoisotopic Mass: 338.19067498
• SMILES: n1(ncc(c1)CN(Cc1ccc(F)cc1)Cc1ccncc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cnn(c1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H23FN4/c1-16(2)25-15-19(11-23-25)14-24(13-18-7-9-22-10-8-18)12-17-3-5-20(21)6-4-17/h3-11,15-16H,12-14H2,1-2H3
• InChIKey: KDZQPHVCUJVELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl]({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl][(1-isopropylpyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: (4-fluorobenzyl)[(1-isopropyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8729451
• LogD (pH = 7.4): 3.3097901
• Log P: 3.4898612
• Molar Refractivity: 109.9562 cm^3
• Polarizability: 37.560036 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -1.93
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7