1-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 686534
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(sc(nn1)CCc1ccccc1)NC(=O)NCC(c1cnccc1)O
• Canonical SMILES: O=C(Nc1nnc(s1)CCc1ccccc1)NCC(c1cccnc1)O
• InChI: InChI=1S/C18H19N5O2S/c24-15(14-7-4-10-19-11-14)12-20-17(25)21-18-23-22-16(26-18)9-8-13-5-2-1-3-6-13/h1-7,10-11,15,24H,8-9,12H2,(H2,20,21,23,25)
• InChIKey: YGOOFIFOYOXHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-(2-hydroxy-2-pyridin-3-ylethyl)-N'-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.339755
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7823981
• LogD (pH = 7.4): 1.837578
• Log P: 1.8388218
• Molar Refractivity: 101.4807 cm^3
• Polarizability: 37.578056 Å^3
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.58
• LOG S: -1.95
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 7