2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}pyrrolidine-1-carboxamide

• ChemBase ID: 641091
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)Nc2c3n(nc(n3)C)ccc2)CCC1
• Canonical SMILES: Cc1nn2c(n1)c(ccc2)NC(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H21N7O/c1-13-21-18-15(8-5-12-27(18)24-13)23-20(28)26-11-6-10-17(26)19-22-14-7-3-4-9-16(14)25(19)2/h3-5,7-9,12,17H,6,10-11H2,1-2H3,(H,23,28)
• InChIKey: FWIUIZKLZYVQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-1,3-benzodiazol-2-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(1-methyl-1,3-benzodiazol-2-yl)-N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}pyrrolidine-1-carboxamide
• Synonyms: 2-(1-methyl-1H-benzimidazol-2-yl)-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.075505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2485273
• LogD (pH = 7.4): 3.3274689
• Log P: 3.3286715
• Molar Refractivity: 117.7423 cm^3
• Polarizability: 40.638184 Å^3
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -4.24
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 2