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

• ChemBase ID: 741747
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CCC(c3nc(n[nH]3)C)CC2)cccc1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)C(=O)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C20H25N7O/c1-13-12-14(2)27(25-13)18-7-5-4-6-17(18)22-20(28)26-10-8-16(9-11-26)19-21-15(3)23-24-19/h4-7,12,16H,8-11H2,1-3H3,(H,22,28)(H,21,23,24)
• InChIKey: UYLUPJQAGZCACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.870026 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.136633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.456491
• LogD (pH = 7.4): 2.450282
• Log P: 2.457968
• Molar Refractivity: 111.2168 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.64