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

• ChemBase编号: 741650
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c(N2CCC(Cn3ncc(c3)C)CC2)ccc2c1[nH]cc2
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H21N5/c1-13-10-19-22(11-13)12-14-5-8-21(9-6-14)16-3-2-15-4-7-18-17(15)20-16/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,18,20)
• InChIKey: PBMXBBMVKUGYBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.499774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5872743
• LogD (pH = 7.4): 3.1214302
• Log P: 3.1360636
• 摩尔折射率: 99.9659 cm^3
• 极化性: 33.520237 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.1
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3