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

• ChemBase编号: 444298
• 分子式: C15H21N9S
• 平均质量: 359.45254
• 单一同位素质量: 359.16406272
• SMILES: c1(n(c(nn1)C1CCN(c2sc(nn2)CC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C15H21N9S/c1-3-13-19-21-15(25-13)23-6-4-11(5-7-23)14-20-18-12(22(14)2)8-24-10-16-9-17-24/h9-11H,3-8H2,1-2H3
• InChIKey: VFGFANGPGOHWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4397258
• LogD (pH = 7.4): 0.4406755
• Log P: 0.44068763
• 摩尔折射率: 110.6804 cm^3
• 极化性: 35.062836 Å^3
• 极化表面积: 90.44 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: -0.59
• LOG S: -2.63
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5