1-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase ID: 734345
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: c12nn(nc1cccc2NC(=O)NCc1nc(sc1)N1CCCC1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H19N7OS/c1-22-20-13-6-4-5-12(14(13)21-22)19-15(24)17-9-11-10-25-16(18-11)23-7-2-3-8-23/h4-6,10H,2-3,7-9H2,1H3,(H2,17,19,24)
• InChIKey: CGSZWJUYJATUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC Traditional name: 1-(2-methyl-1,2,3-benzotriazol-4-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea
• Synonyms: N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-N'-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.481799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2768748
• LogD (pH = 7.4): 2.2772143
• Log P: 2.2772532
• Molar Refractivity: 108.7743 cm^3
• Polarizability: 36.707947 Å^3
• Polar Surface Area: 87.97 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: 0.75
• LOG S: -2.45
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4