3-{4-methyl-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: 783137
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(c2nccs2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccs1)Cn1ccnc1C
• InChI: InChI=1S/C16H21N7S/c1-12-17-5-8-22(12)11-14-19-20-15(21(14)2)13-4-3-7-23(10-13)16-18-6-9-24-16/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3
• InChIKey: HHXLKKJNOKSJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-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: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(1,3-thiazol-2-yl)piperidine
• 别名: 3-{4-methyl-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): 0.13618803
• LogD (pH = 7.4): 0.92133826
• Log P: 1.1436715
• 摩尔折射率: 95.5507 cm^3
• 极化性: 34.906296 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.07
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4