2-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide

• ChemBase编号: 362836
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)CC
• InChI: InChI=1S/C20H29N7O2/c1-5-24(6-2)19(28)14-27-13-18(22-23-27)20(29)26-9-7-25(8-10-26)17-11-15(3)21-16(4)12-17/h11-13H,5-10,14H2,1-4H3
• InChIKey: VTNOFVHIORKJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide
• IUPAC传统名: 2-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1,2,3-triazol-1-yl}-N,N-diethylacetamide
• 别名: 2-(4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1H-1,2,3-triazol-1-yl)-N,N-diethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5920144
• LogD (pH = 7.4): -1.2926836
• Log P: 0.31938922
• 摩尔折射率: 122.5903 cm^3
• 极化性: 41.404427 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -3.61
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4