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

• ChemBase编号: 768886
• 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(Cc2sccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccs1)Cn1cncn1
• InChI: InChI=1S/C16H21N7S/c1-21-15(10-23-12-17-11-18-23)19-20-16(21)13-4-6-22(7-5-13)9-14-3-2-8-24-14/h2-3,8,11-13H,4-7,9-10H2,1H3
• InChIKey: NJQAHENLHCNFRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1328678
• LogD (pH = 7.4): -0.43168303
• Log P: 0.90402526
• 摩尔折射率: 107.8123 cm^3
• 极化性: 35.35068 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.05
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5