N-ethyl-2-{4-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenylacetyl]piperazin-1-yl}acetamide

• ChemBase编号: 477247
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1(C(C(=O)N2CCN(CC(=O)NCC)CC2)c2ccccc2)nnnc1C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C(n1nnnc1C)c1ccccc1
• InChI: InChI=1S/C18H25N7O2/c1-3-19-16(26)13-23-9-11-24(12-10-23)18(27)17(15-7-5-4-6-8-15)25-14(2)20-21-22-25/h4-8,17H,3,9-13H2,1-2H3,(H,19,26)
• InChIKey: WHWWDUDHBUZCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenylacetyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)-2-phenylacetyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(5-methyl-1H-tetrazol-1-yl)(phenyl)acetyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.079315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6767255
• LogD (pH = 7.4): -0.3763156
• Log P: -0.37075704
• 摩尔折射率: 113.6356 cm^3
• 极化性: 38.412136 Å^3
• 极化表面积: 96.25 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: 1
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6