3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase ID: 728653
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(n2cnnc2)ccc1C)C
• Canonical SMILES: CN(C(=O)Nc1cc(ccc1C)n1cnnc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N7O/c1-12-5-6-15(25-10-19-20-11-25)9-17(12)21-18(26)24(4)8-7-16-13(2)22-23-14(16)3/h5-6,9-11H,7-8H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: JWTWVSVIPKUASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.28
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.76

JChem

• Molar Refractivity: 115.3931 cm^3
• Polarizability: 37.92311 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.371444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2856183
• LogD (pH = 7.4): 1.2891018
• Log P: 1.2891468