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

• ChemBase ID: 738163
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCc2n(cnn2)CCC)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H22N6O/c1-4-8-23-12-20-21-17(23)11-19-18(25)15-6-5-7-16(10-15)24-14(3)9-13(2)22-24/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,19,25)
• InChIKey: SMYDXLPGCCHAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2846041
• LogD (pH = 7.4): 1.2860184
• Log P: 1.2860365
• Molar Refractivity: 99.4159 cm^3
• Polarizability: 36.575737 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: 1.63
• LOG S: -3.06
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6