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

• ChemBase ID: 530217
• Molecular Formular: C12H19N7OS
• Molecular Mass: 309.39056
• Monoisotopic Mass: 309.13717926
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCc1sc(nn1)N
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCc1nnc(s1)N)C
• InChI: InChI=1S/C12H19N7OS/c1-4-5-19-8(3)10(7(2)18-19)15-12(20)14-6-9-16-17-11(13)21-9/h4-6H2,1-3H3,(H2,13,17)(H2,14,15,20)
• InChIKey: YOVYXLWMCKAWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.381977
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.16653135
• LogD (pH = 7.4): 0.16716665
• Log P: 0.16721831
• Molar Refractivity: 95.8561 cm^3
• Polarizability: 29.884268 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.24
• LOG S: -2.52
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 5