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

• ChemBase ID: 687570
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CC)CC)C(=O)NC1CC1
• Canonical SMILES: CCC(CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1)CC
• InChI: InChI=1S/C17H29N5O/c1-3-13(4-2)11-21-9-7-15(8-10-21)22-12-16(19-20-22)17(23)18-14-5-6-14/h12-15H,3-11H2,1-2H3,(H,18,23)
• InChIKey: NGGHIMOCHBIASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[1-(2-ethylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[1-(2-ethylbutyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-[1-(2-ethylbutyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3459009
• LogD (pH = 7.4): -0.3732924
• Log P: 2.019661
• Molar Refractivity: 102.53 cm^3
• Polarizability: 34.879986 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.88
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5