N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 455166
• Molecular Formular: C19H25N7O3
• Molecular Mass: 399.4469
• Monoisotopic Mass: 399.2018877
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1nnn(c1)CCN1CCOCC1)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H25N7O3/c1-23-16-4-3-14(11-17(16)24(2)19(23)28)12-20-18(27)15-13-26(22-21-15)6-5-25-7-9-29-10-8-25/h3-4,11,13H,5-10,12H2,1-2H3,(H,20,27)
• InChIKey: VRMGWDCZXIOZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.687655
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.676736
• LogD (pH = 7.4): 0.2264398
• Log P: 0.26717624
• Molar Refractivity: 118.7963 cm^3
• Polarizability: 40.184345 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.13
• LOG S: -3.29
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 6