N-(propan-2-yl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 605486
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(nnn(c1)C1CCN(Cc2cscc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)Cc1cscc1)C
• InChI: InChI=1S/C16H23N5OS/c1-12(2)17-16(22)15-10-21(19-18-15)14-3-6-20(7-4-14)9-13-5-8-23-11-13/h5,8,10-12,14H,3-4,6-7,9H2,1-2H3,(H,17,22)
• InChIKey: UJNJGQLPOIQYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-[1-(3-thienylmethyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96539736
• LogD (pH = 7.4): 0.8038933
• Log P: 1.7855009
• Molar Refractivity: 103.2584 cm^3
• Polarizability: 34.664577 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -3.69
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4