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

• ChemBase编号: 509317
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2nc(nc(c2)CC(C)C)C)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C19H28N6O2/c1-5-25-17(22-23-19(25)27)14-7-6-8-24(11-14)18(26)16-10-15(9-12(2)3)20-13(4)21-16/h10,12,14H,5-9,11H2,1-4H3,(H,23,27)
• InChIKey: STMGLOVGFXGSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-3-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.13305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8815446
• LogD (pH = 7.4): 2.8808417
• Log P: 2.881615
• 摩尔折射率: 102.6096 cm^3
• 极化性: 38.663765 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.43
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5