4-ethyl-3-[1-(2-methoxypyrimidine-5-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 326264
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cnc(nc2)OC)CC1)CC
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C15H20N6O3/c1-3-21-12(18-19-15(21)23)10-4-6-20(7-5-10)13(22)11-8-16-14(24-2)17-9-11/h8-10H,3-7H2,1-2H3,(H,19,23)
• InChIKey: HBVAGVAUTNMTGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18592036
• LogD (pH = 7.4): 0.18561272
• Log P: 0.1859246
• 摩尔折射率: 86.5524 cm^3
• 极化性: 32.214947 Å^3
• 极化表面积: 100.02 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.94
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 4