N-ethyl-2-{4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-1-yl}acetamide

• ChemBase编号: 382093
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCN(CC(=O)NCC)CC2)cc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C17H23N7O2/c1-2-18-16(25)12-22-7-9-23(10-8-22)17(26)15-5-3-14(4-6-15)11-24-13-19-20-21-24/h3-6,13H,2,7-12H2,1H3,(H,18,25)
• InChIKey: IXIHLVYLCLJOOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.324376
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.83356094
• LogD (pH = 7.4): -0.5317727
• Log P: -0.5261785
• 摩尔折射率: 110.6212 cm^3
• 极化性: 36.36953 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: -0.25
• LOG S: -2.9
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6