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

• ChemBase编号: 356044
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c1(n(c(nn1)C1CCN(c2nccs2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccs1)Cn1cccn1
• InChI: InChI=1S/C16H21N7S/c1-2-23-14(12-22-8-3-6-18-22)19-20-15(23)13-4-9-21(10-5-13)16-17-7-11-24-16/h3,6-8,11,13H,2,4-5,9-10,12H2,1H3
• InChIKey: MEGYARDJPKZORT-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-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5415078
• LogD (pH = 7.4): 1.5441278
• Log P: 1.5441613
• 摩尔折射率: 107.0645 cm^3
• 极化性: 34.97512 Å^3
• 极化表面积: 64.66 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: 0.84
• LOG S: -2.42
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5