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

• ChemBase编号: 681738
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(n(c(nn1)C1CCN(CC=C(C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC=C(C)C)Cn1cccn1
• InChI: InChI=1S/C18H28N6/c1-4-24-17(14-23-10-5-9-19-23)20-21-18(24)16-7-12-22(13-8-16)11-6-15(2)3/h5-6,9-10,16H,4,7-8,11-14H2,1-3H3
• InChIKey: OULOADUTSWMXCG-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-methylbut-2-en-1-yl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-en-1-yl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbut-2-en-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2270845
• LogD (pH = 7.4): 0.51966536
• Log P: 1.6712444
• 摩尔折射率: 111.0025 cm^3
• 极化性: 36.9212 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.85
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6