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

• ChemBase编号: 657937
• 分子式: C17H24N8S
• 平均质量: 372.49106
• 单一同位素质量: 372.18446381
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2sc(nn2)CCC)CCC1)C
• Canonical SMILES: CCCc1nnc(s1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H24N8S/c1-3-5-15-20-22-17(26-15)25-8-4-6-13(10-25)16-21-19-14(23(16)2)11-24-9-7-18-12-24/h7,9,12-13H,3-6,8,10-11H2,1-2H3
• InChIKey: VKRFPUIZZBAONN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8789234
• LogD (pH = 7.4): 1.3443118
• Log P: 1.4050294
• 摩尔折射率: 104.9014 cm^3
• 极化性: 37.73823 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: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.46
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6