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

• ChemBase编号: 686819
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2nc(nc(c2)CCC)C)CC1)CC
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H28N6O/c1-4-6-15-12-16(20-13(3)19-15)23-9-7-14(8-10-23)11-17-21-22-18(25)24(17)5-2/h12,14H,4-11H2,1-3H3,(H,22,25)
• InChIKey: HXXRHCFKCKNTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(2-methyl-6-propyl-4-pyrimidinyl)-4-piperidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4854264
• LogD (pH = 7.4): 3.7118633
• Log P: 3.8120728
• 摩尔折射率: 99.0324 cm^3
• 极化性: 36.929016 Å^3
• 极化表面积: 73.72 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.75
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6