N-(2-methoxy-5-methylphenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)acetamide

• ChemBase ID: 820484
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(=O)Nc1cc(C)ccc1OC)C
• InChI: InChI=1S/C18H24N4O2/c1-5-8-22-12-15(14(3)21-22)10-19-11-18(23)20-16-9-13(2)6-7-17(16)24-4/h5-7,9,12,19H,1,8,10-11H2,2-4H3,(H,20,23)
• InChIKey: PKHLSTDQVQROKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-methylphenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)acetamide
• IUPAC Traditional name: N-(2-methoxy-5-methylphenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)acetamide
• Synonyms: 2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-N-(2-methoxy-5-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.020984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.03714273
• LogD (pH = 7.4): 1.6412095
• Log P: 2.09011
• Molar Refractivity: 107.8299 cm^3
• Polarizability: 36.300217 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.93
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 8