2-(2H-1,3-benzodioxol-5-yl)-1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 542330
• 分子式: C25H24FN5O3
• 平均质量: 461.4881632
• 单一同位素质量: 461.18631787
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3n(nc(c3)C)C)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)c1cc(nn1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24FN5O3/c1-15-11-21(29(2)28-15)25(32)30-9-7-18(8-10-30)31-20-5-4-17(26)13-19(20)27-24(31)16-3-6-22-23(12-16)34-14-33-22/h3-6,11-13,18H,7-10,14H2,1-2H3
• InChIKey: MXWFAYHQHJNEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-5-fluoro-1,3-benzodiazole
• 别名: 2-(1,3-benzodioxol-5-yl)-1-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0
• Log P: 2.79
• LOG S: -5.28

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7501943
• LogD (pH = 7.4): 2.8593888
• Log P: 2.860992
• 摩尔折射率: 144.7153 cm^3
• 极化性: 48.27704 Å^3
• 极化表面积: 74.41 Å^2