1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 714825
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1(c(nnc1C1CCN(C(=O)CCSC)CC1)Cn1cncc1)CC
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C17H26N6OS/c1-3-23-15(12-21-10-7-18-13-21)19-20-17(23)14-4-8-22(9-5-14)16(24)6-11-25-2/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3
• InChIKey: YAAUJDSTOHJBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propanoyl]piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2530856
• LogD (pH = 7.4): 0.21167275
• Log P: 0.27238196
• 摩尔折射率: 102.1848 cm^3
• 极化性: 38.170795 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.48
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7