3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-[1-(pyridin-2-yl)propan-2-yl]urea

• ChemBase ID: 823806
• Molecular Formular: C18H23N7OS
• Molecular Mass: 385.48652
• Monoisotopic Mass: 385.16847939
• SMILES: c1(sc(nn1)CCn1nc(cc1C)C)NC(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(Cc1ccccn1)NC(=O)Nc1nnc(s1)CCn1nc(cc1C)C
• InChI: InChI=1S/C18H23N7OS/c1-12(11-15-6-4-5-8-19-15)20-17(26)21-18-23-22-16(27-18)7-9-25-14(3)10-13(2)24-25/h4-6,8,10,12H,7,9,11H2,1-3H3,(H2,20,21,23,26)
• InChIKey: IWSNKCVBOGOHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-[1-(pyridin-2-yl)propan-2-yl]urea
• IUPAC Traditional name: 3-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-[1-(pyridin-2-yl)propan-2-yl]urea
• Synonyms: N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-N'-(1-methyl-2-pyridin-2-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.328356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5493667
• LogD (pH = 7.4): 1.5945876
• Log P: 1.595687
• Molar Refractivity: 117.6342 cm^3
• Polarizability: 39.148773 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -2.25
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 7