1-[(2-chlorophenyl)methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 584188
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C(C)C
• InChI: InChI=1S/C18H22ClN5O2/c1-12(2)24(10-14-7-8-17(25)20-14)18(26)16-11-23(22-21-16)9-13-5-3-4-6-15(13)19/h3-6,11-12,14H,7-10H2,1-2H3,(H,20,25)
• InChIKey: SFSNECJLQMRZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1146061
• LogD (pH = 7.4): 2.1146061
• Log P: 2.1146064
• Molar Refractivity: 110.3621 cm^3
• Polarizability: 37.602962 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -2.6
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5