1-(3-chloro-2-propoxyphenyl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase ID: 440845
• Molecular Formular: C15H20ClN5O2
• Molecular Mass: 337.8046
• Monoisotopic Mass: 337.13055259
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1c(c(Cl)ccc1)OCCC)C
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H20ClN5O2/c1-4-8-23-13-11(16)6-5-7-12(13)19-15(22)17-9(2)14-18-10(3)20-21-14/h5-7,9H,4,8H2,1-3H3,(H2,17,19,22)(H,18,20,21)
• InChIKey: KSVPMZYBIQNHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.026132
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0721822
• LogD (pH = 7.4): 3.062729
• Log P: 3.0725965
• Molar Refractivity: 90.9544 cm^3
• Polarizability: 33.621662 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.87
• LOG S: -4.11
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 6