4-chloro-2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-6-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 723946
• 分子式: C15H14ClF3N6
• 平均质量: 370.7600696
• 单一同位素质量: 370.09205682
• SMILES: n1c(c2nnn(c2)C2CCNCC2)[nH]c2c1c(cc(C(F)(F)F)c2)Cl
• Canonical SMILES: Clc1cc(cc2c1nc([nH]2)c1nnn(c1)C1CCNCC1)C(F)(F)F
• InChI: InChI=1S/C15H14ClF3N6/c16-10-5-8(15(17,18)19)6-11-13(10)22-14(21-11)12-7-25(24-23-12)9-1-3-20-4-2-9/h5-7,9,20H,1-4H2,(H,21,22)
• InChIKey: OKYNUZSNUUFJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-6-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-chloro-2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]-6-(trifluoromethyl)-1H-1,3-benzodiazole
• 别名: 4-chloro-2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-6-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.286605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3827011
• LogD (pH = 7.4): 0.23013972
• Log P: 1.9308866
• 摩尔折射率: 107.8934 cm^3
• 极化性: 33.768047 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 1.91
• LOG S: -2.53
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3