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

• ChemBase ID: 398335
• Molecular Formular: C18H18ClN5O
• Molecular Mass: 355.82142
• Monoisotopic Mass: 355.1199879
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C18H18ClN5O/c1-13(16-8-3-4-9-20-16)23(2)18(25)17-12-24(22-21-17)11-14-6-5-7-15(19)10-14/h3-10,12-13H,11H2,1-2H3
• InChIKey: OQZYFAJBLJYWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1751046
• LogD (pH = 7.4): 3.1894412
• Log P: 3.1896274
• Molar Refractivity: 107.663 cm^3
• Polarizability: 36.557087 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.87
• LOG S: -4.29
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5