3-({1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 716910
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C20H21N5O2/c21-20(27)16-5-3-4-14(11-16)10-15-8-9-24(12-15)19(26)13-25-22-17-6-1-2-7-18(17)23-25/h1-7,11,15H,8-10,12-13H2,(H2,21,27)
• InChIKey: AVDWNGLBPGBSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[2-(1,2,3-benzotriazol-2-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-{[1-(2H-1,2,3-benzotriazol-2-ylacetyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8047582
• LogD (pH = 7.4): 1.8047593
• Log P: 1.8047593
• Molar Refractivity: 113.0834 cm^3
• Polarizability: 39.558216 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.97
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5