3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-(trifluoromethyl)-1H-1,2,4-triazole

• ChemBase编号: 449299
• 分子式: C11H8F3N5
• 平均质量: 267.2099296
• 单一同位素质量: 267.07317994
• SMILES: c1(nc(n[nH]1)c1c2c(n(cc2)C)ncc1)C(F)(F)F
• Canonical SMILES: Cn1ccc2c1nccc2c1n[nH]c(n1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N5/c1-19-5-3-7-6(2-4-15-9(7)19)8-16-10(18-17-8)11(12,13)14/h2-5H,1H3,(H,16,17,18)
• InChIKey: SNMVDBDKQWODDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-(trifluoromethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-5-(trifluoromethyl)-1H-1,2,4-triazole
• 别名: 1-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 6.809487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7201657
• LogD (pH = 7.4): 2.0959125
• Log P: 2.74054
• 摩尔折射率: 73.5604 cm^3
• 极化性: 23.083912 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2