N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 837154
• Molecular Formular: C18H20N8O2
• Molecular Mass: 380.4038
• Monoisotopic Mass: 380.17092192
• SMILES: c1(c2c(C(=O)N3CCCC3)cccn2)cn(nc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C18H20N8O2/c1-24-20-10-15(23-24)22-16(27)12-26-11-13(9-21-26)17-14(5-4-6-19-17)18(28)25-7-2-3-8-25/h4-6,9-11H,2-3,7-8,12H2,1H3,(H,22,23,27)
• InChIKey: DUTOZMJAJFBIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-methyl-1,2,3-triazol-4-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrazol-1-yl}acetamide
• Synonyms: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17865007
• LogD (pH = 7.4): 0.17904069
• Log P: 0.17920169
• Molar Refractivity: 126.4889 cm^3
• Polarizability: 38.863495 Å^3
• Polar Surface Area: 110.83 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: -0.28
• LOG S: -3.05
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 5