2-[4-(2H-1,3-benzodioxol-5-yl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]acetamide

• ChemBase ID: 816560
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: n1(nc(c(c1C)c1cc2c(OCO2)cc1)C)CC(=O)Nc1nn(nc1)C(C)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)c1ccc2c(c1)OCO2)C)Nc1cnn(n1)C(C)C
• InChI: InChI=1S/C19H22N6O3/c1-11(2)25-20-8-17(23-25)21-18(26)9-24-13(4)19(12(3)22-24)14-5-6-15-16(7-14)28-10-27-15/h5-8,11H,9-10H2,1-4H3,(H,21,23,26)
• InChIKey: QPLJGCPCDCBZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0335295
• LogD (pH = 7.4): 2.0346112
• Log P: 2.034782
• Molar Refractivity: 127.2805 cm^3
• Polarizability: 39.928265 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -3.44
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5