4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide

• ChemBase ID: 753830
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)c1ccc(Cn2nc(cc2C)C)cc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C20H26N6O/c1-13(2)25-12-21-23-19(25)16(5)22-20(27)18-8-6-17(7-9-18)11-26-15(4)10-14(3)24-26/h6-10,12-13,16H,11H2,1-5H3,(H,22,27)
• InChIKey: AUSYQDZPPHFSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.959599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8124937
• LogD (pH = 7.4): 1.8153317
• Log P: 1.815368
• Molar Refractivity: 118.9589 cm^3
• Polarizability: 39.503605 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.75
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6