3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 657480
• Molecular Formular: C16H21N7O3
• Molecular Mass: 359.38304
• Monoisotopic Mass: 359.17058757
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)C
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H21N7O3/c1-9-18-10(2)23(22-9)6-4-5-17-15(24)21-13-7-11-12(8-14(13)26-3)20-16(25)19-11/h7-8H,4-6H2,1-3H3,(H2,17,21,24)(H2,19,20,25)
• InChIKey: SCFZDYNYDKLDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.833322
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.73254573
• LogD (pH = 7.4): 0.7334751
• Log P: 0.7335026
• Molar Refractivity: 110.9914 cm^3
• Polarizability: 35.133163 Å^3
• Polar Surface Area: 122.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.6
• LOG S: -2.33
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 6