3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

• ChemBase ID: 567587
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: n1c(scc1CCNC(=O)Nc1cc(Cn2ncnc2)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cncn1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H22N6OS/c1-13(2)17-22-16(10-26-17)6-7-20-18(25)23-15-5-3-4-14(8-15)9-24-12-19-11-21-24/h3-5,8,10-13H,6-7,9H2,1-2H3,(H2,20,23,25)
• InChIKey: PDHLADJWZNCVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.499334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6338303
• LogD (pH = 7.4): 2.6352196
• Log P: 2.6352377
• Molar Refractivity: 114.8248 cm^3
• Polarizability: 38.30185 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.58
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7