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

• ChemBase ID: 507916
• Molecular Formular: C13H20N6OS
• Molecular Mass: 308.4025
• Monoisotopic Mass: 308.14193029
• SMILES: c1(n(nc(c1)C)CCC)NC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCCn1nc(cc1NC(=O)NCc1nnc(s1)CC)C
• InChI: InChI=1S/C13H20N6OS/c1-4-6-19-10(7-9(3)18-19)15-13(20)14-8-12-17-16-11(5-2)21-12/h7H,4-6,8H2,1-3H3,(H2,14,15,20)
• InChIKey: SSTIUTHWICMYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.299353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0246804
• LogD (pH = 7.4): 1.0252172
• Log P: 1.0252246
• Molar Refractivity: 94.8536 cm^3
• Polarizability: 30.552149 Å^3
• Polar Surface Area: 84.73 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: 1.74
• LOG S: -2.94
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6