N-cyclopropyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 409219
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2nccnc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nccnc1)N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C16H19N7O2/c24-15(19-11-1-2-11)14-10-23(21-20-14)12-3-7-22(8-4-12)16(25)13-9-17-5-6-18-13/h5-6,9-12H,1-4,7-8H2,(H,19,24)
• InChIKey: SKSISCJZFKEMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-[1-(pyrazin-2-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836137
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.99565893
• LogD (pH = 7.4): -0.99567246
• Log P: -0.9956584
• Molar Refractivity: 99.8397 cm^3
• Polarizability: 33.136086 Å^3
• Polar Surface Area: 105.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.23
• LOG S: -1.09
• Polar Surface Area: 105.9 Å^2
• Rotatable Bonds: 4