1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 721650
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2cscc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)Cc1cscc1
• InChI: InChI=1S/C19H24N6OS/c1-14-20-6-9-25(14)12-17-21-22-19(23(17)2)16-3-7-24(8-4-16)18(26)11-15-5-10-27-13-15/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3
• InChIKey: BQNKAZDKXKLVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(thiophen-3-yl)ethanone
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3-thienylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40981644
• LogD (pH = 7.4): 0.3729742
• Log P: 0.5952772
• 摩尔折射率: 106.6234 cm^3
• 极化性: 39.607285 Å^3
• 极化表面积: 68.84 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: 0.83
• LOG S: -2.71
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5