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

• ChemBase编号: 374490
• 分子式: C16H20N6S2
• 平均质量: 360.5002
• 单一同位素质量: 360.11908667
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1nc(sc1)C)c1c(ncs1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1scnc1C)c1csc(n1)C
• InChI: InChI=1S/C16H20N6S2/c1-10-14(24-9-17-10)16-19-15(13-8-23-11(2)18-13)20-22(16)12-4-6-21(3)7-5-12/h8-9,12H,4-7H2,1-3H3
• InChIKey: HTQSUIXDJVMLDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4084476
• LogD (pH = 7.4): 0.17035793
• Log P: 1.9504639
• 摩尔折射率: 128.9604 cm^3
• 极化性: 37.69238 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.68
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3