1-(1H-1,2,3-benzotriazol-5-yl)-3-(2-methoxyethyl)-3-propylurea

• ChemBase ID: 714078
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: n1nc2c([nH]1)ccc(NC(=O)N(CCOC)CCC)c2
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)nn[nH]2)CCC
• InChI: InChI=1S/C13H19N5O2/c1-3-6-18(7-8-20-2)13(19)14-10-4-5-11-12(9-10)16-17-15-11/h4-5,9H,3,6-8H2,1-2H3,(H,14,19)(H,15,16,17)
• InChIKey: CRQDOUKLULZISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-5-yl)-3-(2-methoxyethyl)-3-propylurea
• IUPAC Traditional name: 1-(1H-1,2,3-benzotriazol-5-yl)-3-(2-methoxyethyl)-3-propylurea
• Synonyms: N'-1H-1,2,3-benzotriazol-5-yl-N-(2-methoxyethyl)-N-propylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.606342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4848179
• LogD (pH = 7.4): 1.4596151
• Log P: 1.485154
• Molar Refractivity: 77.7073 cm^3
• Polarizability: 29.687407 Å^3
• Polar Surface Area: 83.14 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: 1.17
• LOG S: -2.22
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6