2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 537692
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(N2CCC(c3c(cn[nH]3)CC)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C17H21N5/c1-3-13-11-19-21-16(13)14-6-8-22(9-7-14)17-15(10-18)5-4-12(2)20-17/h4-5,11,14H,3,6-9H2,1-2H3,(H,19,21)
• InChIKey: AUCDZOKWDZWSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.499607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8157537
• LogD (pH = 7.4): 2.820886
• Log P: 2.8209517
• 摩尔折射率: 89.026 cm^3
• 极化性: 32.572735 Å^3
• 极化表面积: 68.6 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.23
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3