N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 349973
• Molecular Formular: C19H24ClN7O
• Molecular Mass: 401.89316
• Monoisotopic Mass: 401.1730861
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C19H24ClN7O/c20-14-4-5-15-16(12-14)23-18(22-15)6-7-21-19(28)17-13-27(25-24-17)11-10-26-8-2-1-3-9-26/h4-5,12-13H,1-3,6-11H2,(H,21,28)(H,22,23)
• InChIKey: SVURTTFGEHBPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.41389
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82180965
• LogD (pH = 7.4): 1.0621258
• Log P: 2.2743626
• Molar Refractivity: 119.4369 cm^3
• Polarizability: 42.184055 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.13
• LOG S: -4.91
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7