{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase ID: 552789
• Molecular Formular: C24H26N4OS
• Molecular Mass: 418.55444
• Monoisotopic Mass: 418.18273247
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCc1nc(sc1)C(C)C
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CNCc1csc(n1)C(C)C
• InChI: InChI=1S/C24H26N4OS/c1-17(2)24-26-20(16-30-24)14-25-13-19-15-28(3)27-23(19)18-9-11-22(12-10-18)29-21-7-5-4-6-8-21/h4-12,15-17,25H,13-14H2,1-3H3
• InChIKey: RCSAOWKFYKTUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC Traditional name: [(2-isopropyl-1,3-thiazol-4-yl)methyl]({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})amine
• Synonyms: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3626676
• LogD (pH = 7.4): 4.981541
• Log P: 5.3241425
• Molar Refractivity: 132.1553 cm^3
• Polarizability: 48.210835 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.45
• LOG S: -6.09
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7