3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 727303
• Molecular Formular: C13H21N7OS
• Molecular Mass: 323.41714
• Monoisotopic Mass: 323.15282933
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C13H21N7OS/c1-7(10-17-18-11(14)22-10)15-12(21)16-9-6-8(13(2,3)4)19-20(9)5/h6-7H,1-5H3,(H2,14,18)(H2,15,16,21)
• InChIKey: LJKZOOGIPLSSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 3-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(5-tert-butyl-2-methylpyrazol-3-yl)urea
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.53
• LOG S: -2.87
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3

JChem

• Molar Refractivity: 98.8834 cm^3
• Polarizability: 31.783594 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.23515
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5456352
• LogD (pH = 7.4): 1.5459142
• Log P: 1.5459183