3-tert-butyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,2,4-triazole

• ChemBase编号: 465531
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: n1c([nH]nc1C(C)(C)C)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: Cn1ccc2c1nccc2c1[nH]nc(n1)C(C)(C)C
• InChI: InChI=1S/C14H17N5/c1-14(2,3)13-16-11(17-18-13)9-5-7-15-12-10(9)6-8-19(12)4/h5-8H,1-4H3,(H,16,17,18)
• InChIKey: WBCVVDSMPPFVMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.857474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4477093
• LogD (pH = 7.4): 3.3256555
• Log P: 3.4513767
• 摩尔折射率: 86.1268 cm^3
• 极化性: 29.231546 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: 3.17
• LOG S: -3.77
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2