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

• ChemBase编号: 596451
• 分子式: C15H15F3N6
• 平均质量: 336.3150096
• 单一同位素质量: 336.13102917
• SMILES: c1(c2nc3c([nH]2)cc(C(F)(F)F)cc3)nnn(c1)C1CCNCC1
• Canonical SMILES: FC(c1ccc2c(c1)[nH]c(n2)c1nnn(c1)C1CCNCC1)(F)F
• InChI: InChI=1S/C15H15F3N6/c16-15(17,18)9-1-2-11-12(7-9)21-14(20-11)13-8-24(23-22-13)10-3-5-19-6-4-10/h1-2,7-8,10,19H,3-6H2,(H,20,21)
• InChIKey: ZXPLQWJGBOTPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-6-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]-5-(trifluoromethyl)-3H-1,3-benzodiazole
• 别名: 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: 9.468612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99255604
• LogD (pH = 7.4): -0.37230194
• Log P: 1.4328575
• 摩尔折射率: 103.0886 cm^3
• 极化性: 31.794947 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: 1.41
• LOG S: -1.85
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3