3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide

• ChemBase ID: 701680
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1c([nH]nc1CCC(=O)N(CC(C)C)C/C=C/c1ccccc1)N
• Canonical SMILES: CC(CN(C(=O)CCc1n[nH]c(n1)N)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C18H25N5O/c1-14(2)13-23(12-6-9-15-7-4-3-5-8-15)17(24)11-10-16-20-18(19)22-21-16/h3-9,14H,10-13H2,1-2H3,(H3,19,20,21,22)/b9-6+
• InChIKey: ZAMJZNIHIMXXCJ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(2-methylpropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
• Synonyms: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-isobutyl-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1561525
• LogD (pH = 7.4): 3.1523073
• Log P: 3.1883464
• Molar Refractivity: 98.9019 cm^3
• Polarizability: 36.435806 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.52
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 8