N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]-2-{3-[3-(pyrrolidin-1-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 559772
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1(nc(cn1)NC(=O)Cn1nc(cc1)c1cc(N2CCCC2)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1ccc(n1)c1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H25N7O/c1-15(2)27-21-13-19(24-27)22-20(28)14-26-11-8-18(23-26)16-6-5-7-17(12-16)25-9-3-4-10-25/h5-8,11-13,15H,3-4,9-10,14H2,1-2H3,(H,22,24,28)
• InChIKey: VTAYXODIUYCPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]-2-{3-[3-(pyrrolidin-1-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-isopropyl-1,2,3-triazol-4-yl)-2-{3-[3-(pyrrolidin-1-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-(2-isopropyl-2H-1,2,3-triazol-4-yl)-2-[3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8802629
• LogD (pH = 7.4): 2.9787395
• Log P: 2.9803085
• Molar Refractivity: 133.37 cm^3
• Polarizability: 41.697144 Å^3
• Polar Surface Area: 80.87 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: 3.23
• LOG S: -4.73
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6