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

• ChemBase ID: 638050
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Nc2cc(ccc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c1-15-5-3-6-17(13-15)22-20(28)26-11-7-16(8-12-26)19-24-23-18(25(19)2)14-27-10-4-9-21-27/h3-6,9-10,13,16H,7-8,11-12,14H2,1-2H3,(H,22,28)
• InChIKey: LFOMZFCWEFMZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6009152
• LogD (pH = 7.4): 1.601201
• Log P: 1.6012051
• Molar Refractivity: 121.5799 cm^3
• Polarizability: 40.211445 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.14
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4