2-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 443565
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(nn(c2)CCO)C)CCCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H24FN5O/c1-13-14(12-25(23-13)8-9-26)11-24-7-3-2-4-18(24)19-21-16-6-5-15(20)10-17(16)22-19/h5-6,10,12,18,26H,2-4,7-9,11H2,1H3,(H,21,22)
• InChIKey: DPVOVRHCGGFPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[2-(5-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 11.477236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77530384
• LogD (pH = 7.4): 1.9791411
• Log P: 2.0726929
• 摩尔折射率: 109.3417 cm^3
• 极化性: 38.522232 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.24
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5