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

• ChemBase编号: 509922
• 分子式: C17H28N8O2
• 平均质量: 376.45662
• 单一同位素质量: 376.23352218
• SMILES: c1(n(nnn1)CCCC(=O)N(CCn1nccc1)CC)CN1CCOCC1
• Canonical SMILES: CCN(C(=O)CCCn1nnnc1CN1CCOCC1)CCn1cccn1
• InChI: InChI=1S/C17H28N8O2/c1-2-23(9-10-24-7-4-6-18-24)17(26)5-3-8-25-16(19-20-21-25)15-22-11-13-27-14-12-22/h4,6-7H,2-3,5,8-15H2,1H3
• InChIKey: TVJSGJCLKGGSOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.669161
• LogD (pH = 7.4): -0.62141365
• Log P: -0.62076986
• 摩尔折射率: 125.3744 cm^3
• 极化性: 38.496895 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.18
• LOG S: 0.09
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 9