1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase ID: 344453
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c12nn(nc1cccc2NC(=O)NCC(Cc1cscc1)CO)C
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Nc1cccc2c1nn(n2)C
• InChI: InChI=1S/C16H19N5O2S/c1-21-19-14-4-2-3-13(15(14)20-21)18-16(23)17-8-12(9-22)7-11-5-6-24-10-11/h2-6,10,12,22H,7-9H2,1H3,(H2,17,18,23)
• InChIKey: XHCFUZBHMGXRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC Traditional name: 1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506368
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8224192
• LogD (pH = 7.4): 1.8223876
• Log P: 1.8224199
• Molar Refractivity: 105.4085 cm^3
• Polarizability: 35.947666 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.06
• LOG S: -3.48
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 6