5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 681913
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H18N4O2/c1-24-14-5-2-4-12(10-14)17-6-3-9-22(17)18(23)13-7-8-15-16(11-13)20-21-19-15/h2,4-5,7-8,10-11,17H,3,6,9H2,1H3,(H,19,20,21)
• InChIKey: WBWBHUDDIWWXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.630802
• LogD (pH = 7.4): 2.569879
• Log P: 2.631641
• Molar Refractivity: 91.2169 cm^3
• Polarizability: 35.34798 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.19
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3