N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 422821
• Molecular Formular: C18H20ClN5OS
• Molecular Mass: 389.9023
• Monoisotopic Mass: 389.10770897
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c2c(sc1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CNC(=O)c1nnn(c1)CC1CCCNC1)cs2
• InChI: InChI=1S/C18H20ClN5OS/c19-14-3-4-17-15(6-14)13(11-26-17)8-21-18(25)16-10-24(23-22-16)9-12-2-1-5-20-7-12/h3-4,6,10-12,20H,1-2,5,7-9H2,(H,21,25)
• InChIKey: AASQEKXVTSYASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(5-chloro-1-benzothien-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.638263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40013555
• LogD (pH = 7.4): 0.071847185
• Log P: 2.6656837
• Molar Refractivity: 114.5546 cm^3
• Polarizability: 40.347187 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.34
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5