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

• ChemBase ID: 341354
• Molecular Formular: C14H20N4S
• Molecular Mass: 276.4004
• Monoisotopic Mass: 276.14086766
• SMILES: c1(c(nn(c1)CC=C)C)CN(C(c1nccs1)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(c1nccs1)C)C)C
• InChI: InChI=1S/C14H20N4S/c1-5-7-18-10-13(11(2)16-18)9-17(4)12(3)14-15-6-8-19-14/h5-6,8,10,12H,1,7,9H2,2-4H3
• InChIKey: SDBSSUDYNNFFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2298523
• LogD (pH = 7.4): 2.1835363
• Log P: 2.2303193
• Molar Refractivity: 90.9002 cm^3
• Polarizability: 30.435148 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -1.69
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6