3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[(1R,2S)-2-phenylcyclohexyl]urea

• ChemBase ID: 789988
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1c(nn(c1C)C)NC(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C17H23N5O/c1-12-18-16(21-22(12)2)20-17(23)19-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3,(H2,19,20,21,23)/t14-,15+/m0/s1
• InChIKey: KXPGAUJKQDUPTQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[(1R,2S)-2-phenylcyclohexyl]urea
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-3-yl)-1-[(1R,2S)-2-phenylcyclohexyl]urea
• Synonyms: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-[(1R*,2S*)-2-phenylcyclohexyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9423246
• LogD (pH = 7.4): 2.942304
• Log P: 2.942325
• Molar Refractivity: 102.5394 cm^3
• Polarizability: 33.875023 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.58
• LOG S: -4.54
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3