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

• ChemBase编号: 672496
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)CCC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C16H26N6O2S/c1-4-11-25(23,24)22-8-5-14(6-9-22)16-19-18-15(20(16)3)12-21-10-7-17-13(21)2/h7,10,14H,4-6,8-9,11-12H2,1-3H3
• InChIKey: RCHLWNZOMXEJGF-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-(propane-1-sulfonyl)piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(propane-1-sulfonyl)piperidine
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(propylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4980398
• LogD (pH = 7.4): -0.71524924
• Log P: -0.49294618
• 摩尔折射率: 97.7931 cm^3
• 极化性: 37.332783 Å^3
• 极化表面积: 85.91 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.38
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5