3-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-(2-methyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase ID: 415774
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCCc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CCNC(=O)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C16H21N7O2/c1-11-19-13-4-3-12(9-14(13)20-11)21-16(24)17-6-5-15-22-18-10-23(15)7-8-25-2/h3-4,9-10H,5-8H2,1-2H3,(H,19,20)(H2,17,21,24)
• InChIKey: ONVORXSFCWFTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-(2-methyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC Traditional name: 3-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1-(2-methyl-3H-1,3-benzodiazol-5-yl)urea
• Synonyms: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-N'-(2-methyl-1H-benzimidazol-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.375845
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1606296
• LogD (pH = 7.4): -0.3924838
• Log P: -0.3571592
• Molar Refractivity: 95.5958 cm^3
• Polarizability: 35.942955 Å^3
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.04
• LOG S: -2.98
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 7