1-{4-[4-cyclopropyl-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: 822605
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CSC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C16H23N7OS/c1-25-9-15(24)21-6-4-12(5-7-21)16-20-19-14(23(16)13-2-3-13)8-22-11-17-10-18-22/h10-13H,2-9H2,1H3
• InChIKey: QIOYCWAMKSISGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4276527
• LogD (pH = 7.4): -0.42730024
• Log P: -0.42729574
• 摩尔折射率: 110.2724 cm^3
• 极化性: 36.594967 Å^3
• 极化表面积: 81.73 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: -0.67
• LOG S: -2.57
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6