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

• ChemBase ID: 336553
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc(c2nnc([nH]2)CC)ccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cccc(c1)c1nnc([nH]1)CC)C
• InChI: InChI=1S/C20H27N7O/c1-5-10-27-14(4)17(13(3)26-27)12-21-20(28)22-16-9-7-8-15(11-16)19-23-18(6-2)24-25-19/h7-9,11H,5-6,10,12H2,1-4H3,(H2,21,22,28)(H,23,24,25)
• InChIKey: NRDARVBCAIFMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.398006
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2300851
• LogD (pH = 7.4): 2.232706
• Log P: 2.233131
• Molar Refractivity: 134.3644 cm^3
• Polarizability: 41.517864 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.1
• LOG S: -3.77
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 7