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

• ChemBase编号: 859255
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: n1(c2ncc(c3c4c(n(cc4)C)ncc3)cc2C)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C16H14N6/c1-11-7-12(8-18-15(11)22-9-19-20-10-22)13-3-5-17-16-14(13)4-6-21(16)2/h3-10H,1-2H3
• InChIKey: OJYIKOGMTUKZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 3-methyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 1-methyl-4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7530457
• LogD (pH = 7.4): 1.7851927
• Log P: 1.7856182
• 摩尔折射率: 96.3355 cm^3
• 极化性: 33.102943 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.33
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 2