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

• ChemBase编号: 443177
• 分子式: C21H22FN7
• 平均质量: 391.4446832
• 单一同位素质量: 391.19207196
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)ncc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C21H22FN7/c1-13-16(12-28(2)27-13)17-5-8-23-21(26-17)29-9-6-14(7-10-29)20-24-18-4-3-15(22)11-19(18)25-20/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,24,25)
• InChIKey: XLZNPWWXPDOLBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-5-fluoro-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): 2.6638532
• LogD (pH = 7.4): 3.2334647
• Log P: 3.2505982
• 摩尔折射率: 120.7198 cm^3
• 极化性: 42.92288 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: 2.99
• LOG S: -4.61
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3