N-(1-methyl-1H-1,2,3-triazol-4-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 388442
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1(nnn(c1)C)NC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Nc1nnn(c1)C
• InChI: InChI=1S/C14H21N7O/c1-19-11-13(17-18-19)16-14(22)20-8-3-12(4-9-20)5-10-21-7-2-6-15-21/h2,6-7,11-12H,3-5,8-10H2,1H3,(H,16,22)
• InChIKey: DTFYSXMUOPOXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-1,2,3-triazol-4-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(1-methyl-1,2,3-triazol-4-yl)-4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(1-methyl-1H-1,2,3-triazol-4-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: -0.79
• LOG S: -2.05
• Polar Surface Area: 80.87 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.873164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0310246
• LogD (pH = 7.4): 1.0310222
• Log P: 1.0311627
• Molar Refractivity: 106.8854 cm^3
• Polarizability: 30.74152 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4