4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine

• ChemBase编号: 740930
• 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)Cn1cncc1)CC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C16H26N6O2S/c1-3-11-25(23,24)21-8-5-14(6-9-21)16-19-18-15(22(16)4-2)12-20-10-7-17-13-20/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3
• InChIKey: NGZDLQNIJZIYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -0.7846704
• LogD (pH = 7.4): -0.31991217
• Log P: -0.25920296
• 摩尔折射率: 98.101 cm^3
• 极化性: 37.407112 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.77
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6