{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl})amine

• ChemBase ID: 572925
• Molecular Formular: C20H27N5S
• Molecular Mass: 369.52688
• Monoisotopic Mass: 369.19871689
• SMILES: n1(ncc(c1)CNCc1c(nns1)C(C)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CNCc1snnc1C(C)C
• InChI: InChI=1S/C20H27N5S/c1-4-5-6-16-7-9-18(10-8-16)25-14-17(12-22-25)11-21-13-19-20(15(2)3)23-24-26-19/h7-10,12,14-15,21H,4-6,11,13H2,1-3H3
• InChIKey: AUHMCXLOHSZTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl})amine
• IUPAC Traditional name: {[1-(4-butylphenyl)pyrazol-4-yl]methyl}[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]amine
• Synonyms: 1-[1-(4-butylphenyl)-1H-pyrazol-4-yl]-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6009033
• LogD (pH = 7.4): 5.0776696
• Log P: 5.285083
• Molar Refractivity: 108.9995 cm^3
• Polarizability: 41.86206 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -4.19
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 9