3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-methylurea

• ChemBase ID: 781847
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H27N7O/c1-6-17-22-18(26-25-17)13-8-7-9-14(10-13)21-19(28)27(5)12-15-11-16(24-23-15)20(2,3)4/h7-11H,6,12H2,1-5H3,(H,21,28)(H,23,24)(H,22,25,26)
• InChIKey: MTVMNHJVBSUSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9721036
• LogD (pH = 7.4): 2.9733708
• Log P: 2.9737768
• Molar Refractivity: 123.2027 cm^3
• Polarizability: 41.676235 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.397725

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.8
• LOG S: -3.52
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 6