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

• ChemBase ID: 655309
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1(nc(cn1)NC(=O)Cn1nc(c2c(ccc(c2)OC)OC)cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1c1ccn(n1)CC(=O)Nc1cnn(n1)C(C)C)OC
• InChI: InChI=1S/C18H22N6O3/c1-12(2)24-19-10-17(22-24)20-18(25)11-23-8-7-15(21-23)14-9-13(26-3)5-6-16(14)27-4/h5-10,12H,11H2,1-4H3,(H,20,22,25)
• InChIKey: BKSUZPUONOSFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1510813
• LogD (pH = 7.4): 2.1509695
• Log P: 2.1511247
• Molar Refractivity: 124.3268 cm^3
• Polarizability: 38.976524 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.85
• LOG S: -3.48
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 7