3-(2-methyl-1H-imidazol-1-yl)-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazine

• ChemBase编号: 394308
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: n1(c(ncc1)C)c1nnc(c2c3c(n(cc3)C)ncc2)cc1
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(nn1)n1ccnc1C
• InChI: InChI=1S/C16H14N6/c1-11-17-8-10-22(11)15-4-3-14(19-20-15)12-5-7-18-16-13(12)6-9-21(16)2/h3-10H,1-2H3
• InChIKey: FAWJGSIFDAHMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazine
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridazine
• 别名: 1-methyl-4-[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]-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): 0.8466671
• LogD (pH = 7.4): 1.6616155
• Log P: 1.7617936
• 摩尔折射率: 95.0101 cm^3
• 极化性: 33.110344 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: 1.26
• LOG S: -2.39
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 2