{[4-ethyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 337484
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(c2n(c(nn2)CN(C)C)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnn2c1cccc2)CN(C)C
• InChI: InChI=1S/C20H27N7O/c1-4-26-18(14-24(2)3)22-23-19(26)15-8-11-25(12-9-15)20(28)16-13-21-27-10-6-5-7-17(16)27/h5-7,10,13,15H,4,8-9,11-12,14H2,1-3H3
• InChIKey: BGCIWWZPFXTPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[4-ethyl-5-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({4-ethyl-5-[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32453546
• LogD (pH = 7.4): 0.6592554
• Log P: 0.71006787
• 摩尔折射率: 121.7726 cm^3
• 极化性: 41.450764 Å^3
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.57
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 5