1-(5-chloro-2-methoxyphenyl)-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase ID: 817039
• Molecular Formular: C15H20ClN5O3
• Molecular Mass: 353.804
• Monoisotopic Mass: 353.12546721
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)Nc1cc(ccc1OC)Cl)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1cc(Cl)ccc1OC)C
• InChI: InChI=1S/C15H20ClN5O3/c1-10(14-20-17-9-21(14)6-7-23-2)18-15(22)19-12-8-11(16)4-5-13(12)24-3/h4-5,8-10H,6-7H2,1-3H3,(H2,18,19,22)
• InChIKey: ILBPKJHTOICWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.011535
• LogD (pH = 7.4): 1.0116239
• Log P: 1.0116428
• Molar Refractivity: 93.3071 cm^3
• Polarizability: 34.339077 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.83
• LOG S: -3.34
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 7