3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase ID: 773147
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1ccc(c2nnc([nH]2)C)cc1)C)C
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)NC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H22N6OS/c1-10(16-11(2)26-13(4)20-16)24(5)18(25)21-15-8-6-14(7-9-15)17-19-12(3)22-23-17/h6-10H,1-5H3,(H,21,25)(H,19,22,23)
• InChIKey: XVTIIVVGCUTHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC Traditional name: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-N'-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.570943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1913383
• LogD (pH = 7.4): 2.1957824
• Log P: 2.1961036
• Molar Refractivity: 115.3941 cm^3
• Polarizability: 38.8911 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.96
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4