1-[(2-chlorophenyl)methyl]-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 520256
• Molecular Formular: C22H24ClN5O
• Molecular Mass: 409.91186
• Monoisotopic Mass: 409.16693809
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H24ClN5O/c23-20-9-5-4-8-19(20)15-28-16-21(25-26-28)22(29)24-11-13-27-12-10-18(14-27)17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H,24,29)
• InChIKey: BQKVTGBNOAJJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.706393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1021246
• LogD (pH = 7.4): 2.8762171
• Log P: 3.7321334
• Molar Refractivity: 126.4656 cm^3
• Polarizability: 43.68997 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -5.15
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7