3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

• ChemBase ID: 715551
• Molecular Formular: C14H20N6OS
• Molecular Mass: 320.4132
• Monoisotopic Mass: 320.14193029
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C14H20N6OS/c1-3-20-9-15-13(18-20)17-14(21)19(2)8-12-16-10-6-4-5-7-11(10)22-12/h9H,3-8H2,1-2H3,(H,17,18,21)
• InChIKey: CYQLVKSUYZTGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.637645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0163333
• LogD (pH = 7.4): 2.01671
• Log P: 2.0167391
• Molar Refractivity: 98.3077 cm^3
• Polarizability: 31.64966 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.01
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4