1-[2-(piperidin-2-yl)ethyl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 449340
• Molecular Formular: C18H23N7OS
• Molecular Mass: 385.48652
• Monoisotopic Mass: 385.16847939
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H23N7OS/c26-18(20-10-13-11-21-23-17(13)16-5-3-9-27-16)15-12-25(24-22-15)8-6-14-4-1-2-7-19-14/h3,5,9,11-12,14,19H,1-2,4,6-8,10H2,(H,20,26)(H,21,23)
• InChIKey: REWMTMNOGZJJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-2-yl)ethyl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(piperidin-2-yl)ethyl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-piperidin-2-ylethyl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603991
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3080455
• LogD (pH = 7.4): -0.8909024
• Log P: 1.7359661
• Molar Refractivity: 116.2776 cm^3
• Polarizability: 40.581688 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.14
• LOG S: -2.98
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 7