4-(5-chloropyridin-2-yl)-N-(2-ethyl-1H-1,3-benzodiazol-6-yl)piperazine-1-carboxamide

• ChemBase ID: 370980
• Molecular Formular: C19H21ClN6O
• Molecular Mass: 384.86264
• Monoisotopic Mass: 384.146537
• SMILES: C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)Nc1cc2[nH]c(nc2cc1)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C19H21ClN6O/c1-2-17-23-15-5-4-14(11-16(15)24-17)22-19(27)26-9-7-25(8-10-26)18-6-3-13(20)12-21-18/h3-6,11-12H,2,7-10H2,1H3,(H,22,27)(H,23,24)
• InChIKey: DTIFNILCYKSCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloropyridin-2-yl)-N-(2-ethyl-1H-1,3-benzodiazol-6-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-(5-chloropyridin-2-yl)-N-(2-ethyl-3H-1,3-benzodiazol-5-yl)piperazine-1-carboxamide
• Synonyms: 4-(5-chloropyridin-2-yl)-N-(2-ethyl-1H-benzimidazol-6-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.243262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4018745
• LogD (pH = 7.4): 3.1264427
• Log P: 3.153691
• Molar Refractivity: 106.8792 cm^3
• Polarizability: 40.764153 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -3.77
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3