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

• ChemBase编号: 680166
• 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)CCn2nnnc2C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CCn2nnnc2C)nn(c1=O)C
• InChI: InChI=1S/C16H26N8O2/c1-4-23-14(18-21(3)16(23)26)11-13-5-8-22(9-6-13)15(25)7-10-24-12(2)17-19-20-24/h13H,4-11H2,1-3H3
• InChIKey: QYGBGGVNYFJBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]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): -0.43945915
• LogD (pH = 7.4): -0.4394585
• Log P: -0.4394585
• 摩尔折射率: 108.3958 cm^3
• 极化性: 35.87487 Å^3
• 极化表面积: 99.82 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: 0
• Log P: -1.98
• LOG S: -1.46
• 极化表面积: 103.73 Å^2
• 可自由旋转的化学键: 6