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

• ChemBase编号: 661295
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2CCC2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CCC1)Cn1cccn1
• InChI: InChI=1S/C18H26N6O/c1-2-24-16(13-23-10-4-9-19-23)20-21-17(24)14-7-11-22(12-8-14)18(25)15-5-3-6-15/h4,9-10,14-15H,2-3,5-8,11-13H2,1H3
• InChIKey: WVDWDFKNCZUTCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7609757
• LogD (pH = 7.4): 0.761254
• Log P: 0.7612576
• 摩尔折射率: 108.1557 cm^3
• 极化性: 36.215298 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.72
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5