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

• ChemBase编号: 533478
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CSC)CC1)C)Cn1ncnc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ncnc1
• InChI: InChI=1S/C14H21N7OS/c1-19-12(7-21-10-15-9-16-21)17-18-14(19)11-3-5-20(6-4-11)13(22)8-23-2/h9-11H,3-8H2,1-2H3
• InChIKey: JDLKMHDEISRKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 1-[(methylthio)acetyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89323413
• LogD (pH = 7.4): -0.892865
• Log P: -0.8928603
• 摩尔折射率: 103.0612 cm^3
• 极化性: 33.64821 Å^3
• 极化表面积: 81.73 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: -0.65
• LOG S: -2.4
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5