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

• ChemBase编号: 722617
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1c(n(nc1COc1cc(F)ccc1)CCO)CCN1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: OCCn1nc(nc1CCN1C[C@H]2C[C@@H]1CC2)COc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O2/c20-15-2-1-3-17(11-15)26-13-18-21-19(24(22-18)8-9-25)6-7-23-12-14-4-5-16(23)10-14/h1-3,11,14,16,25H,4-10,12-13H2/t14-,16+/m1/s1
• InChIKey: XJSLFCTTZYHONK-ZBFHGGJFSA-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-fluorophenoxymethyl)-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-fluorophenoxymethyl)-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-fluorophenoxy)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9882556
• LogD (pH = 7.4): 0.71855533
• Log P: 2.1864724
• 摩尔折射率: 108.352 cm^3
• 极化性: 37.002964 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.53
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8