1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(pyrimidine-5-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 669931
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2cncnc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)c1cncnc1
• InChI: InChI=1S/C18H27N7O2/c1-4-24-16(21-25(18(24)27)9-8-22(2)3)14-6-5-7-23(12-14)17(26)15-10-19-13-20-11-15/h10-11,13-14H,4-9,12H2,1-3H3
• InChIKey: JMFHOJJIHFKHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(pyrimidine-5-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(pyrimidine-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(pyrimidin-5-ylcarbonyl)piperidin-3-yl]-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): -2.4450538
• LogD (pH = 7.4): -0.67673814
• Log P: 0.063037895
• 摩尔折射率: 102.905 cm^3
• 极化性: 38.506256 Å^3
• 极化表面积: 85.24 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: -2.59
• LOG S: -1.02
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6