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

• ChemBase编号: 597933
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCSC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C16H25N7OS/c1-3-23-14(10-22-12-17-11-18-22)19-20-16(23)13-4-7-21(8-5-13)15(24)6-9-25-2/h11-13H,3-10H2,1-2H3
• InChIKey: UPALHVDDEDIOAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09184962
• LogD (pH = 7.4): -0.09148828
• Log P: -0.091483675
• 摩尔折射率: 112.4108 cm^3
• 极化性: 37.3087 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.25
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7