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

• ChemBase编号: 771590
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: n1(c(nnc1C1CCN(c2nccs2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccs1)Cn1ccnc1C
• InChI: InChI=1S/C17H23N7S/c1-3-24-15(12-23-10-6-18-13(23)2)20-21-16(24)14-4-8-22(9-5-14)17-19-7-11-25-17/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3
• InChIKey: CICQNZBLUJSZCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33695862
• LogD (pH = 7.4): 1.1222376
• Log P: 1.3445721
• 摩尔折射率: 100.4533 cm^3
• 极化性: 36.739567 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.27
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5