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

• ChemBase ID: 678087
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCn2cnnc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCn1cnnc1
• InChI: InChI=1S/C16H18N6O/c1-12-9-13(2)22(20-12)15-5-3-14(4-6-15)16(23)17-7-8-21-10-18-19-11-21/h3-6,9-11H,7-8H2,1-2H3,(H,17,23)
• InChIKey: SIROODPLAFJFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.91
• LOG S: -2.24
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.40920055
• LogD (pH = 7.4): 0.41076744
• Log P: 0.41078743
• Molar Refractivity: 90.2927 cm^3
• Polarizability: 32.977726 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.390815
• H Acceptors: 4
• H Donor: 1