N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 829070
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: n1c(cnn1C)NC(=O)Cn1ncc(c1)c1nc(N2CCNCC2)ccc1
• Canonical SMILES: O=C(Cn1ncc(c1)c1cccc(n1)N1CCNCC1)Nc1cnn(n1)C
• InChI: InChI=1S/C17H21N9O/c1-24-19-10-15(23-24)22-17(27)12-26-11-13(9-20-26)14-3-2-4-16(21-14)25-7-5-18-6-8-25/h2-4,9-11,18H,5-8,12H2,1H3,(H,22,23,27)
• InChIKey: URHWRLBPKPMCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-{4-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-methyl-1,2,3-triazol-4-yl)-2-{4-[6-(piperazin-1-yl)pyridin-2-yl]pyrazol-1-yl}acetamide
• 别名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-[4-(6-piperazin-1-ylpyridin-2-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.831645
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3227901
• LogD (pH = 7.4): -0.7551546
• Log P: 0.6419848
• 摩尔折射率: 125.5736 cm^3
• 极化性: 38.664795 Å^3

Provided by Chembridge

• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.95