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

• ChemBase ID: 707173
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: n1nc2c(NC(=O)NCC3CN(CC3)CCCOC)cccc2[nH]1
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C16H24N6O2/c1-24-9-3-7-22-8-6-12(11-22)10-17-16(23)18-13-4-2-5-14-15(13)20-21-19-14/h2,4-5,12H,3,6-11H2,1H3,(H2,17,18,23)(H,19,20,21)
• InChIKey: BYGXTXPWHZLARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.44515
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.834326
• LogD (pH = 7.4): -1.5138255
• Log P: -0.6184602
• Molar Refractivity: 93.9727 cm^3
• Polarizability: 36.01221 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.89
• LOG S: -2.38
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 7