1-(2-cyclohexylethyl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 345740
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)Cc1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C22H28N6O/c1-27(15-19-14-20(24-23-19)18-10-6-3-7-11-18)22(29)21-16-28(26-25-21)13-12-17-8-4-2-5-9-17/h3,6-7,10-11,14,16-17H,2,4-5,8-9,12-13,15H2,1H3,(H,23,24)
• InChIKey: CTPAJEWNJSEKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.514159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8622777
• LogD (pH = 7.4): 3.8622932
• Log P: 3.8623264
• Molar Refractivity: 125.0327 cm^3
• Polarizability: 44.048904 Å^3
• Polar Surface Area: 79.7 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: 3.96
• LOG S: -6.36
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7