N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 351050
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C19H25N7O2/c1-14-3-2-4-15-18(14)22-17(21-15)5-6-20-19(27)16-13-26(24-23-16)8-7-25-9-11-28-12-10-25/h2-4,13H,5-12H2,1H3,(H,20,27)(H,21,22)
• InChIKey: BUEUDGLNWOMOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.596193
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.36404622
• LogD (pH = 7.4): 1.0597352
• Log P: 1.1148727
• Molar Refractivity: 116.6058 cm^3
• Polarizability: 40.924904 Å^3
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.63
• LOG S: -3.54
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 7