3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

• ChemBase ID: 508358
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: c1(nnn(c1)CCC)NC(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H22N6OS/c1-2-9-21-10-13(19-20-21)18-15(22)16-8-7-14-17-11-5-3-4-6-12(11)23-14/h10H,2-9H2,1H3,(H2,16,18,22)
• InChIKey: KYINIOJCUDYEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
• IUPAC Traditional name: 3-(1-propyl-1,2,3-triazol-4-yl)-1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
• Synonyms: N-(1-propyl-1H-1,2,3-triazol-4-yl)-N'-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.924853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.773111
• LogD (pH = 7.4): 2.77378
• Log P: 2.7739134
• Molar Refractivity: 102.1848 cm^3
• Polarizability: 33.48273 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: 2.44
• LOG S: -3.72
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6