benzyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 434026
• Molecular Formular: C19H22N4S
• Molecular Mass: 338.46978
• Monoisotopic Mass: 338.15651772
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1nccs1)Cc1ccccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1nccs1)Cc1ccccc1
• InChI: InChI=1S/C19H22N4S/c1-3-10-23-14-18(16(2)21-23)13-22(15-19-20-9-11-24-19)12-17-7-5-4-6-8-17/h3-9,11,14H,1,10,12-13,15H2,2H3
• InChIKey: XKWUBTCRECJQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: benzyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-benzyl-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6385584
• LogD (pH = 7.4): 3.361597
• Log P: 3.386028
• Molar Refractivity: 111.0189 cm^3
• Polarizability: 38.192375 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -3.3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 8