1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(3,4-dimethoxyphenyl)-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 388648
• 分子式: C27H28FN5O3
• 平均质量: 489.5413232
• 单一同位素质量: 489.217618
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3n[nH]c4c3CCC4)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)c1n[nH]c3c1CCC3)ccc(c2)F
• InChI: InChI=1S/C27H28FN5O3/c1-35-23-9-6-16(14-24(23)36-2)26-29-21-15-17(28)7-8-22(21)33(26)18-10-12-32(13-11-18)27(34)25-19-4-3-5-20(19)30-31-25/h6-9,14-15,18H,3-5,10-13H2,1-2H3,(H,30,31)
• InChIKey: VKTMJVNPXFCLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(3,4-dimethoxyphenyl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzodiazole
• 别名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 13.9475765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7921772
• LogD (pH = 7.4): 3.9033608
• Log P: 3.904998
• 摩尔折射率: 144.7305 cm^3
• 极化性: 51.962532 Å^3
• 极化表面积: 85.27 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: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.71
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 3