2-(5-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-3-(3-methylphenyl)-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 735872
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(nn(c1CCN1[C@@H]2C[C@H](C1)CC2)CCO)c1cc(ccc1)C
• Canonical SMILES: OCCn1nc(nc1CCN1C[C@H]2C[C@@H]1CC2)c1cccc(c1)C
• InChI: InChI=1S/C19H26N4O/c1-14-3-2-4-16(11-14)19-20-18(23(21-19)9-10-24)7-8-22-13-15-5-6-17(22)12-15/h2-4,11,15,17,24H,5-10,12-13H2,1H3/t15-,17+/m1/s1
• InChIKey: ZNRNFAMODKQSBM-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-3-(3-methylphenyl)-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-3-(3-methylphenyl)-1,2,4-triazol-1-yl)ethanol
• 别名: 2-[5-{2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]ethyl}-3-(3-methylphenyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.387685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51992565
• LogD (pH = 7.4): 0.99252504
• Log P: 2.8945088
• 摩尔折射率: 118.0014 cm^3
• 极化性: 37.23835 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.08
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6