N,N-diethyl-2-{4-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 409275
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCN(CC1)c1cccc(n1)C)CC
• InChI: InChI=1S/C19H27N7O2/c1-4-23(5-2)18(27)14-26-13-16(21-22-26)19(28)25-11-9-24(10-12-25)17-8-6-7-15(3)20-17/h6-8,13H,4-5,9-12,14H2,1-3H3
• InChIKey: PHEZSDXTYPOUKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7280155
• LogD (pH = 7.4): 0.5770133
• Log P: 0.7824766
• 摩尔折射率: 118.3123 cm^3
• 极化性: 39.649166 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: 0.01
• LOG S: -3.38
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4