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

• ChemBase编号: 370823
• 分子式: C16H26N6S
• 平均质量: 334.48284
• 单一同位素质量: 334.19396586
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCSC)C)Cn1nccc1
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C16H26N6S/c1-20-15(13-22-9-3-7-17-22)18-19-16(20)14-5-10-21(11-6-14)8-4-12-23-2/h3,7,9,14H,4-6,8,10-13H2,1-2H3
• InChIKey: WRLMPGNMXCLTML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2684581
• LogD (pH = 7.4): -0.7029532
• Log P: 0.96142673
• 摩尔折射率: 108.973 cm^3
• 极化性: 36.54271 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.87
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7