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

• ChemBase编号: 484048
• 分子式: C17H24N8S
• 平均质量: 372.49106
• 单一同位素质量: 372.18446381
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(nns2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1snnc1C)Cn1cccn1
• InChI: InChI=1S/C17H24N8S/c1-3-25-16(12-24-8-4-7-18-24)20-21-17(25)14-5-9-23(10-6-14)11-15-13(2)19-22-26-15/h4,7-8,14H,3,5-6,9-12H2,1-2H3
• InChIKey: VTPWISDGFPAQCD-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-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1101198
• LogD (pH = 7.4): 0.5299198
• Log P: 0.8870187
• 摩尔折射率: 115.1705 cm^3
• 极化性: 38.12373 Å^3
• 极化表面积: 77.55 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.04
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6