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

• ChemBase ID: 573933
• Molecular Formular: C15H20N8O2
• Molecular Mass: 344.3717
• Monoisotopic Mass: 344.17092192
• SMILES: c12nn(nc1cccc2NC(=O)NCCc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CCNC(=O)Nc1cccc2c1nn(n2)C
• InChI: InChI=1S/C15H20N8O2/c1-22-20-12-5-3-4-11(14(12)21-22)18-15(24)16-7-6-13-19-17-10-23(13)8-9-25-2/h3-5,10H,6-9H2,1-2H3,(H2,16,18,24)
• InChIKey: ICHGOMPCYOBSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506197
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2533009
• LogD (pH = 7.4): -0.25317904
• Log P: -0.25314477
• Molar Refractivity: 105.7828 cm^3
• Polarizability: 35.092728 Å^3
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.06
• LOG S: -2.97
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 7