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

• ChemBase ID: 322623
• Molecular Formular: C19H18ClN7O
• Molecular Mass: 395.84552
• Monoisotopic Mass: 395.12613591
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H18ClN7O/c20-15-7-2-1-6-14(15)12-26-13-17(23-24-26)19(28)21-10-5-11-27-18-9-4-3-8-16(18)22-25-27/h1-4,6-9,13H,5,10-12H2,(H,21,28)
• InChIKey: WPUJBJOYZQRBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.122303
• LogD (pH = 7.4): 3.1222892
• Log P: 3.1223075
• Molar Refractivity: 128.5094 cm^3
• Polarizability: 40.897038 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.69
• LOG S: -5.57
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7