N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 594019
• Molecular Formular: C15H18ClN5O
• Molecular Mass: 319.78932
• Monoisotopic Mass: 319.1199879
• SMILES: c1(C(=O)Nc2c(N3C(C)CCCC3)ccc(c2)Cl)ncn[nH]1
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1ncn[nH]1)N1CCCCC1C
• InChI: InChI=1S/C15H18ClN5O/c1-10-4-2-3-7-21(10)13-6-5-11(16)8-12(13)19-15(22)14-17-9-18-20-14/h5-6,8-10H,2-4,7H2,1H3,(H,19,22)(H,17,18,20)
• InChIKey: HMGLTXZMFOZTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.878094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8870423
• LogD (pH = 7.4): 1.762035
• Log P: 3.0393696
• Molar Refractivity: 89.7244 cm^3
• Polarizability: 32.235416 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.03
• LOG S: -4.98
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3