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

• ChemBase编号: 531212
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2nc(ncc2CC)C)CC1)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)Cc1n[nH]c(=O)n1CC)C
• InChI: InChI=1S/C17H26N6O/c1-4-14-11-18-12(3)19-16(14)22-8-6-13(7-9-22)10-15-20-21-17(24)23(15)5-2/h11,13H,4-10H2,1-3H3,(H,21,24)
• InChIKey: VLAUUORSWLFUMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7855937
• LogD (pH = 7.4): 3.4416523
• Log P: 3.4621818
• 摩尔折射率: 94.8552 cm^3
• 极化性: 35.093613 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.19
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5