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

• ChemBase编号: 345215
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2cc(c3nc(no3)C)ccn2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C18H23N7O2/c1-3-25-16(21-22-18(25)26)10-13-5-8-24(9-6-13)15-11-14(4-7-19-15)17-20-12(2)23-27-17/h4,7,11,13H,3,5-6,8-10H2,1-2H3,(H,22,26)
• InChIKey: QATSOSNDOGNLBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1048348
• LogD (pH = 7.4): 3.110233
• Log P: 3.110625
• 摩尔折射率: 112.1095 cm^3
• 极化性: 37.798885 Å^3
• 极化表面积: 99.75 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.47
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 5