1-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase ID: 593464
• Molecular Formular: C11H17N7O2S
• Molecular Mass: 311.36338
• Monoisotopic Mass: 311.11644382
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)Nc1snnc1)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)Nc1cnns1)C
• InChI: InChI=1S/C11H17N7O2S/c1-8(14-11(19)15-9-6-12-17-21-9)10-16-13-7-18(10)4-3-5-20-2/h6-8H,3-5H2,1-2H3,(H2,14,15,19)
• InChIKey: MSNNPKAWAJSLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-3-(1,2,3-thiadiazol-5-yl)urea
• Synonyms: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-N'-1,2,3-thiadiazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5152855
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6201892
• LogD (pH = 7.4): -0.62319046
• Log P: -0.62003726
• Molar Refractivity: 80.3624 cm^3
• Polarizability: 28.830776 Å^3
• Polar Surface Area: 106.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.43
• LOG S: -2.41
• Polar Surface Area: 106.85 Å^2
• Rotatable Bonds: 7