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

• ChemBase编号: 705105
• 分子式: C16H22N8S
• 平均质量: 358.46448
• 单一同位素质量: 358.16881374
• SMILES: n1(c(nnc1C1CCN(c2sc(nn2)CC)CC1)Cn1cncc1)C
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H22N8S/c1-3-14-19-21-16(25-14)24-7-4-12(5-8-24)15-20-18-13(22(15)2)10-23-9-6-17-11-23/h6,9,11-12H,3-5,7-8,10H2,1-2H3
• InChIKey: HTWQJBUGRVAXRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.27828434
• LogD (pH = 7.4): 0.74383354
• Log P: 0.8045533
• 摩尔折射率: 100.4544 cm^3
• 极化性: 35.907516 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.17
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5