N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 624522
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C20H25N7O/c1-13-7-4-5-9-17(13)27-18(11-14(2)25-27)22-20(28)26-10-6-8-16(12-26)19-21-15(3)23-24-19/h4-5,7,9,11,16H,6,8,10,12H2,1-3H3,(H,22,28)(H,21,23,24)
• InChIKey: MYKXDRSTZNZKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9217224
• LogD (pH = 7.4): 2.9133525
• Log P: 2.9221656
• Molar Refractivity: 110.2076 cm^3
• Polarizability: 40.869476 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.88
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3