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

• ChemBase ID: 505425
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCn2nnc(c2)C)cc1
• Canonical SMILES: Cc1nnn(c1)CCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H22N6O/c1-13-10-15(3)24(21-13)12-16-4-6-17(7-5-16)18(25)19-8-9-23-11-14(2)20-22-23/h4-7,10-11H,8-9,12H2,1-3H3,(H,19,25)
• InChIKey: PSSPLVTVSPDKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5081284
• LogD (pH = 7.4): 1.5108671
• Log P: 1.510902
• Molar Refractivity: 119.2312 cm^3
• Polarizability: 35.82959 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: 1.23
• LOG S: -2.72
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6