N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 613743
• 分子式: C17H28N8O2
• 平均质量: 376.45662
• 单一同位素质量: 376.23352218
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Cn1c(nnn1)CN1CCOCC1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Cn1nnnc1CN1CCOCC1)C)C
• InChI: InChI=1S/C17H28N8O2/c1-5-24-14(4)17(13(3)20-24)12(2)18-16(26)11-25-15(19-21-22-25)10-23-6-8-27-9-7-23/h12H,5-11H2,1-4H3,(H,18,26)
• InChIKey: LNBJPTIAKVUETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.526406
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.716679
• LogD (pH = 7.4): -0.7000764
• Log P: -0.6998611
• 摩尔折射率: 125.7069 cm^3
• 极化性: 38.26294 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.04
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 7