2-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}-6-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 471182
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: n1(ncc(c1)C1=CCN(CCc2nc3c([nH]2)cc(cc3)F)CC1)C(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C21H26FN5/c1-21(2,3)27-14-16(13-23-27)15-6-9-26(10-7-15)11-8-20-24-18-5-4-17(22)12-19(18)25-20/h4-6,12-14H,7-11H2,1-3H3,(H,24,25)
• InChIKey: ZQQNCJOYTOIHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}-6-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl}-5-fluoro-3H-1,3-benzodiazole
• 别名: 2-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}-6-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.03381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31878373
• LogD (pH = 7.4): 2.3922093
• Log P: 3.2958522
• 摩尔折射率: 117.9446 cm^3
• 极化性: 41.425316 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.76
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5