4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 664946
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(c2nc(on2)CC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-2-16-20-18(23-27-16)25-8-5-13(6-9-25)17-22-21-15(26(17)14-3-4-14)11-24-10-7-19-12-24/h7,10,12-14H,2-6,8-9,11H2,1H3
• InChIKey: VICHOPCYZXBCFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6414809
• LogD (pH = 7.4): 1.1069156
• Log P: 1.1676334
• 摩尔折射率: 103.4232 cm^3
• 极化性: 37.06272 Å^3
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.73
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6