5-fluoro-2-{1-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 687050
• 分子式: C22H24FN7
• 平均质量: 405.4712632
• 单一同位素质量: 405.20772202
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)ncc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C22H24FN7/c1-13-20(14(2)29(3)28-13)18-6-9-24-22(27-18)30-10-7-15(8-11-30)21-25-17-5-4-16(23)12-19(17)26-21/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,25,26)
• InChIKey: SXABLAYFHDELDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{1-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{1-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.458876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8624728
• LogD (pH = 7.4): 3.4330142
• Log P: 3.4501595
• 摩尔折射率: 125.8695 cm^3
• 极化性: 44.685257 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.68
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3