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

• ChemBase ID: 590298
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1n(C)nc(c1c1ccccc1OC)C
• InChI: InChI=1S/C19H25N7O2/c1-5-10-26-12-21-23-16(26)11-20-19(27)22-18-17(13(2)24-25(18)3)14-8-6-7-9-15(14)28-4/h6-9,12H,5,10-11H2,1-4H3,(H2,20,22,27)
• InChIKey: KGZVVXZRKFPVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.985091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0604894
• LogD (pH = 7.4): 1.0608803
• Log P: 1.0608864
• Molar Refractivity: 120.1219 cm^3
• Polarizability: 41.124386 Å^3
• Polar Surface Area: 98.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.19
• LOG S: -3.87
• Polar Surface Area: 98.89 Å^2
• Rotatable Bonds: 7