4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 394197
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(NC(=O)c2ccc(CN3C(CNCC3)(C)C)cc2)cnn1CCC
• Canonical SMILES: CCCn1ncc(n1)NC(=O)c1ccc(cc1)CN1CCNCC1(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-10-25-21-12-17(23-25)22-18(26)16-7-5-15(6-8-16)13-24-11-9-20-14-19(24,2)3/h5-8,12,20H,4,9-11,13-14H2,1-3H3,(H,22,23,26)
• InChIKey: YLMILXGAXOCAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: 4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(2-propyl-1,2,3-triazol-4-yl)benzamide
• 别名: 4-[(2,2-dimethylpiperazin-1-yl)methyl]-N-(2-propyl-2H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.642296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9395342
• LogD (pH = 7.4): 0.2627972
• Log P: 2.3936985
• 摩尔折射率: 117.3647 cm^3
• 极化性: 39.512962 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.11
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6