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

• ChemBase编号: 626107
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CSC(C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CSC(C)C)Cn1cccn1
• InChI: InChI=1S/C18H28N6OS/c1-4-24-16(12-23-9-5-8-19-23)20-21-18(24)15-6-10-22(11-7-15)17(25)13-26-14(2)3/h5,8-9,14-15H,4,6-7,10-13H2,1-3H3
• InChIKey: RCQRCXPWPMMXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(isopropylsulfanyl)ethanone
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(isopropylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71601295
• LogD (pH = 7.4): 0.71629083
• Log P: 0.71629435
• 摩尔折射率: 117.9015 cm^3
• 极化性: 40.005905 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7