1-(piperidin-3-ylmethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 581114
• Molecular Formular: C15H23N7OS
• Molecular Mass: 349.45442
• Monoisotopic Mass: 349.16847939
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H23N7OS/c1-10(2)14-13(24-21-19-14)7-17-15(23)12-9-22(20-18-12)8-11-4-3-5-16-6-11/h9-11,16H,3-8H2,1-2H3,(H,17,23)
• InChIKey: ROZAMSGHEMOJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-ylmethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.472058
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7841132
• LogD (pH = 7.4): -1.3115393
• Log P: 1.2477844
• Molar Refractivity: 104.2847 cm^3
• Polarizability: 34.763172 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.02
• LOG S: -3.04
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6