4-ethyl-1-methyl-3-({1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 332018
• 分子式: C16H26N8O2
• 平均质量: 362.43004
• 单一同位素质量: 362.21787211
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CCCn2nnnc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CCCn2cnnn2)nn(c1=O)C
• InChI: InChI=1S/C16H26N8O2/c1-3-24-14(18-21(2)16(24)26)11-13-6-9-22(10-7-13)15(25)5-4-8-23-12-17-19-20-23/h12-13H,3-11H2,1-2H3
• InChIKey: MSIPOMPMDSVIGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[4-(1H-tetrazol-1-yl)butanoyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2738623
• LogD (pH = 7.4): -0.27386203
• Log P: -0.273862
• 摩尔折射率: 108.7101 cm^3
• 极化性: 35.950527 Å^3
• 极化表面积: 99.82 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: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.07
• 极化表面积: 103.73 Å^2
• 可自由旋转的化学键: 7