(1R,2S)-2-[3-(carbamoylmethyl)-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-N-methylcyclohexane-1-carboxamide

• ChemBase ID: 660906
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(c(cc1)C)C)[C@@H]1[C@H](C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1c1nc(nn1c1ccc(c(c1)C)C)CC(=O)N
• InChI: InChI=1S/C20H27N5O2/c1-12-8-9-14(10-13(12)2)25-19(23-18(24-25)11-17(21)26)15-6-4-5-7-16(15)20(27)22-3/h8-10,15-16H,4-7,11H2,1-3H3,(H2,21,26)(H,22,27)/t15-,16+/m0/s1
• InChIKey: WIOIGSJXHAWQQW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-[3-(carbamoylmethyl)-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-N-methylcyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-2-[5-(carbamoylmethyl)-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide
• Synonyms: (1R*,2S*)-2-[3-(2-amino-2-oxoethyl)-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-N-methylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.396049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.767163
• LogD (pH = 7.4): 2.767172
• Log P: 2.7671723
• Molar Refractivity: 105.0686 cm^3
• Polarizability: 40.15137 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.26
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 5