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

• ChemBase ID: 865008
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc(c2nc(sc2)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1csc(n1)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H22N6OS/c1-12-20-13(2)24(23-12)9-5-8-19-18(25)22-16-7-4-6-15(10-16)17-11-26-14(3)21-17/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,19,22,25)
• InChIKey: QROOWUYIOOQFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.351015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.390971
• LogD (pH = 7.4): 2.3923776
• Log P: 2.3923962
• Molar Refractivity: 115.0047 cm^3
• Polarizability: 39.553185 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.35
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6