N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 793582
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCc1c(n(nc1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cnnn1c1ccccc1)C
• InChI: InChI=1S/C18H22N6O/c1-4-10-23-14(3)16(13(2)21-23)11-19-18(25)17-12-20-22-24(17)15-8-6-5-7-9-15/h5-9,12H,4,10-11H2,1-3H3,(H,19,25)
• InChIKey: VKDPOPIQSSWGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.542448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.033167
• LogD (pH = 7.4): 2.0350766
• Log P: 2.035101
• Molar Refractivity: 109.1591 cm^3
• Polarizability: 36.576515 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: 2.52
• LOG S: -3.82
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6