3-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}piperidine

• ChemBase编号: 854127
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: n1(nc(c(c1C)CC)C)CCn1nnc(c1)C1CNCCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C16H26N6/c1-4-15-12(2)19-22(13(15)3)9-8-21-11-16(18-20-21)14-6-5-7-17-10-14/h11,14,17H,4-10H2,1-3H3
• InChIKey: DXBRGJPZZFLPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}piperidine
• IUPAC传统名: 3-{1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1,2,3-triazol-4-yl}piperidine
• 别名: 3-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2637895
• LogD (pH = 7.4): -0.2760363
• Log P: 1.9295881
• 摩尔折射率: 110.5633 cm^3
• 极化性: 33.24228 Å^3
• 极化表面积: 60.56 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: 1
• Log P: 2.11
• LOG S: -2.2
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5