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

• ChemBase ID: 765750
• Molecular Formular: C16H20N8O2
• Molecular Mass: 356.3824
• Monoisotopic Mass: 356.17092192
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)Nc1ccc(n2ncnc2)cc1)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C16H20N8O2/c1-12(15-22-18-11-23(15)7-8-26-2)20-16(25)21-13-3-5-14(6-4-13)24-10-17-9-19-24/h3-6,9-12H,7-8H2,1-2H3,(H2,20,21,25)
• InChIKey: MAKZOQSVGDNRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.564154
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.03563708
• LogD (pH = 7.4): -0.035434347
• Log P: -0.035431735
• Molar Refractivity: 99.5749 cm^3
• Polarizability: 36.089344 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: -0.11
• LOG S: -3.02
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 7