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

• ChemBase编号: 360125
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1(c(nnc1C1CCN(C(=O)c2sccc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccs1)Cn1ccnc1C
• InChI: InChI=1S/C18H22N6OS/c1-13-19-7-10-24(13)12-16-20-21-17(22(16)2)14-5-8-23(9-6-14)18(25)15-4-3-11-26-15/h3-4,7,10-11,14H,5-6,8-9,12H2,1-2H3
• InChIKey: DJLBFGAOTHSOKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2575424
• LogD (pH = 7.4): 0.5252482
• Log P: 0.74755126
• 摩尔折射率: 102.3561 cm^3
• 极化性: 37.58304 Å^3
• 极化表面积: 68.84 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: 0.46
• LOG S: -2.29
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4