(1R,2R)-2-[5-(1H-imidazol-1-ylmethyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol

• ChemBase ID: 730255
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(c(nc(n1)CCc1ccccc1)Cn1cncc1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1nc(nc1Cn1cncc1)CCc1ccccc1
• InChI: InChI=1S/C20H25N5O/c26-18-9-5-4-8-17(18)25-20(14-24-13-12-21-15-24)22-19(23-25)11-10-16-6-2-1-3-7-16/h1-3,6-7,12-13,15,17-18,26H,4-5,8-11,14H2/t17-,18-/m1/s1
• InChIKey: KUGJIOMIYMPWTK-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[5-(1H-imidazol-1-ylmethyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-[5-(imidazol-1-ylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]cyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-[5-(1H-imidazol-1-ylmethyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3587053
• LogD (pH = 7.4): 2.9313722
• Log P: 2.9985647
• Molar Refractivity: 112.2496 cm^3
• Polarizability: 38.4026 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.5
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 6