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

• ChemBase编号: 584185
• 分子式: C20H30N8
• 平均质量: 382.5058
• 单一同位素质量: 382.259343
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCn1ncc(c1)C)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCCn1ncc(c1)C)Cn1cccn1
• InChI: InChI=1S/C20H30N8/c1-3-28-19(16-27-10-4-8-21-27)23-24-20(28)18-6-12-25(13-7-18)9-5-11-26-15-17(2)14-22-26/h4,8,10,14-15,18H,3,5-7,9,11-13,16H2,1-2H3
• InChIKey: KOGPHKFPONXRMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1940784
• LogD (pH = 7.4): -0.7316043
• Log P: 1.1129603
• 摩尔折射率: 134.7833 cm^3
• 极化性: 41.57221 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.52
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 8