3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase ID: 713952
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1nc([nH]n1)N)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H23N7O/c1-11-6-4-5-7-15(11)25-13(3)14(10-20-25)12(2)21-17(26)9-8-16-22-18(19)24-23-16/h4-7,10,12H,8-9H2,1-3H3,(H,21,26)(H3,19,22,23,24)
• InChIKey: FTHCNJRSAKPVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}propanamide
• Synonyms: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.454675
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0504472
• LogD (pH = 7.4): 2.0465171
• Log P: 2.0825548
• Molar Refractivity: 102.9138 cm^3
• Polarizability: 38.00021 Å^3
• Polar Surface Area: 114.51 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 1.01
• LOG S: -2.64
• Polar Surface Area: 114.51 Å^2