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

• ChemBase编号: 643917
• 分子式: C16H22N8S
• 平均质量: 358.46448
• 单一同位素质量: 358.16881374
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(nns2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1snnc1C)Cn1cccn1
• InChI: InChI=1S/C16H22N8S/c1-12-14(25-21-18-12)10-23-8-4-13(5-9-23)16-20-19-15(22(16)2)11-24-7-3-6-17-24/h3,6-7,13H,4-5,8-11H2,1-2H3
• InChIKey: VBCXSSZTXLUZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 4-[4-methyl-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): -1.4685284
• LogD (pH = 7.4): 0.17218739
• Log P: 0.53021073
• 摩尔折射率: 110.4219 cm^3
• 极化性: 36.291363 Å^3
• 极化表面积: 77.55 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: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.48
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5