1-methyl-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 357023
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(sc(nn1)CCC(=O)c1ccccc1)NC(=O)N(Cc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1ccccn1)C)Nc1nnc(s1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C19H19N5O2S/c1-24(13-15-9-5-6-12-20-15)19(26)21-18-23-22-17(27-18)11-10-16(25)14-7-3-2-4-8-14/h2-9,12H,10-11,13H2,1H3,(H,21,23,26)
• InChIKey: IFDHCYCCYRCQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 1-methyl-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-(pyridin-2-ylmethyl)urea
• Synonyms: N-methyl-N'-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0568423
• LogD (pH = 7.4): 2.0736082
• Log P: 2.074498
• Molar Refractivity: 105.2802 cm^3
• Polarizability: 39.007767 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -1.78
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 7