2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 375891
• 分子式: C23H24FN5O2
• 平均质量: 421.4673632
• 单一同位素质量: 421.19140325
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(c3c(cc(cc3)OC)OC)n[nH]c2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C23H24FN5O2/c1-30-16-6-7-17(21(11-16)31-2)22-14(12-25-28-22)13-29-9-3-4-20(29)23-26-18-8-5-15(24)10-19(18)27-23/h5-8,10-12,20H,3-4,9,13H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: SWTUTZDHFNZOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.476642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2012253
• LogD (pH = 7.4): 3.612191
• Log P: 3.780913
• 摩尔折射率: 116.3315 cm^3
• 极化性: 46.682297 Å^3
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -3.3
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 4