4-ethyl-3-[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 485776
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(nn(c1=O)C)C1CN(c2cc(ncn2)OC)CCC1)CC
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C15H22N6O2/c1-4-21-14(18-19(2)15(21)22)11-6-5-7-20(9-11)12-8-13(23-3)17-10-16-12/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: LACSAZXCXOTJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(6-methoxypyrimidin-4-yl)piperidin-3-yl]-2-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): 1.8161911
• LogD (pH = 7.4): 1.8847392
• Log P: 1.8856885
• 摩尔折射率: 87.5329 cm^3
• 极化性: 32.283104 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.52
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4