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

• ChemBase ID: 745212
• Molecular Formular: C13H19N7OS
• Molecular Mass: 321.40126
• Monoisotopic Mass: 321.13717926
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCc1sc(nn1)N
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCc1nnc(s1)N
• InChI: InChI=1S/C13H19N7OS/c1-8-6-16-20(9-4-2-3-5-9)11(8)17-13(21)15-7-10-18-19-12(14)22-10/h6,9H,2-5,7H2,1H3,(H2,14,19)(H2,15,17,21)
• InChIKey: GWNGCXIHVKKECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.661405
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.914316
• LogD (pH = 7.4): 0.9143698
• Log P: 0.9143707
• Molar Refractivity: 97.55 cm^3
• Polarizability: 31.077675 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.45
• LOG S: -2.78
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 4