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

• ChemBase编号: 404331
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(c2nc(on2)CC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H24N8O/c1-2-16-20-18(23-27-16)24-10-6-13(7-11-24)17-22-21-15(26(17)14-4-5-14)12-25-9-3-8-19-25/h3,8-9,13-14H,2,4-7,10-12H2,1H3
• InChIKey: SGEMWEPWICQLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-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-(pyrazol-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-pyrazol-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): 1.489471
• LogD (pH = 7.4): 1.4902772
• Log P: 1.4902875
• 摩尔折射率: 114.4751 cm^3
• 极化性: 37.056713 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: -0.17
• LOG S: -3.05
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6