2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide

• ChemBase编号: 438674
• 分子式: C15H21ClN8O
• 平均质量: 364.83324
• 单一同位素质量: 364.15268501
• SMILES: n1(c(nnn1)N)CC(=O)Nc1c(N2CCN(CC2)CC)c(Cl)ccc1
• Canonical SMILES: CCN1CCN(CC1)c1c(cccc1Cl)NC(=O)Cn1nnnc1N
• InChI: InChI=1S/C15H21ClN8O/c1-2-22-6-8-23(9-7-22)14-11(16)4-3-5-12(14)18-13(25)10-24-15(17)19-20-21-24/h3-5H,2,6-10H2,1H3,(H,18,25)(H2,17,19,21)
• InChIKey: HDIUTEKQGRIBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.743334
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.47814348
• LogD (pH = 7.4): 0.88928
• Log P: 1.036337
• 摩尔折射率: 112.1023 cm^3
• 极化性: 35.944885 Å^3
• 极化表面积: 105.2 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: 2
• Log P: 1.18
• LOG S: -2.87
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 5