(1R,2S)-N-methyl-2-[1-phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexane-1-carboxamide

• ChemBase ID: 537465
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nc(nn1c1ccccc1)c1ccncc1)[C@@H]1[C@H](C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1c1nc(nn1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H23N5O/c1-22-21(27)18-10-6-5-9-17(18)20-24-19(15-11-13-23-14-12-15)25-26(20)16-7-3-2-4-8-16/h2-4,7-8,11-14,17-18H,5-6,9-10H2,1H3,(H,22,27)/t17-,18+/m0/s1
• InChIKey: ZMBRUMVDKYIRRZ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-methyl-2-[1-phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-methyl-2-[2-phenyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxamide
• Synonyms: (1R*,2S*)-N-methyl-2-(1-phenyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.687946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3354871
• LogD (pH = 7.4): 3.3365715
• Log P: 3.3365853
• Molar Refractivity: 115.4497 cm^3
• Polarizability: 41.123955 Å^3
• Polar Surface Area: 72.7 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: 2.92
• LOG S: -4.33
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4