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

• ChemBase编号: 594655
• 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)C1CN(c2nc(nc(c2)C)C(C)C)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C17H26N6O/c1-5-23-16(20-21-17(23)24)13-7-6-8-22(10-13)14-9-12(4)18-15(19-14)11(2)3/h9,11,13H,5-8,10H2,1-4H3,(H,21,24)
• InChIKey: HBUCJGYQBPETQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 94.2768 cm^3
• 极化性: 35.091934 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.507207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.695941
• LogD (pH = 7.4): 3.80958
• Log P: 3.8829262

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.2