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

• ChemBase ID: 581140
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c26-19(16-12-25(24-23-16)11-14-5-4-8-20-9-14)21-10-17-18(22-13-27-17)15-6-2-1-3-7-15/h1-3,6-7,12-14,20H,4-5,8-11H2,(H,21,26)
• InChIKey: RZQIGGJWPSEZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.526831
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0559129
• LogD (pH = 7.4): -0.5835332
• Log P: 1.98842
• Molar Refractivity: 116.1664 cm^3
• Polarizability: 41.027283 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -2.89
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6