1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 831302
• 分子式: C15H17ClN6
• 平均质量: 316.78868
• 单一同位素质量: 316.12032225
• SMILES: n1c(cc(c2c1[nH]cc2)Cl)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)c1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17ClN6/c1-21-9-18-20-15(21)10-3-6-22(7-4-10)13-8-12(16)11-2-5-17-14(11)19-13/h2,5,8-10H,3-4,6-7H2,1H3,(H,17,19)
• InChIKey: VIANBFXJMIPHNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0107944
• LogD (pH = 7.4): 2.0651248
• Log P: 2.0658648
• 摩尔折射率: 88.7917 cm^3
• 极化性: 32.69805 Å^3
• 极化表面积: 62.63 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: 1.51
• LOG S: -2.8
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2