3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase ID: 558743
• Molecular Formular: C14H23N7O
• Molecular Mass: 305.37872
• Monoisotopic Mass: 305.19640839
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NCCCn1nncc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCCCn1ccnn1
• InChI: InChI=1S/C14H23N7O/c1-14(2,3)11-10-12(20(4)18-11)17-13(22)15-6-5-8-21-9-7-16-19-21/h7,9-10H,5-6,8H2,1-4H3,(H2,15,17,22)
• InChIKey: IMDUTECSVZWZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-[3-(1H-1,2,3-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-[3-(1,2,3-triazol-1-yl)propyl]urea
• Synonyms: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N'-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.33838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4575204
• LogD (pH = 7.4): 1.457805
• Log P: 1.4578092
• Molar Refractivity: 107.1598 cm^3
• Polarizability: 31.451845 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -2.57
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6