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

• ChemBase编号: 365342
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: n1(c(nnc1C1CCN(C(=O)CSC(C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CSC(C)C)Cn1cncc1
• InChI: InChI=1S/C18H28N6OS/c1-4-24-16(11-22-10-7-19-13-22)20-21-18(24)15-5-8-23(9-6-15)17(25)12-26-14(2)3/h7,10,13-15H,4-6,8-9,11-12H2,1-3H3
• InChIKey: PHGXNMOFEKHEKE-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}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(isopropylsulfanyl)ethanone
• 别名: 4-[4-ethyl-5-(1H-imidazol-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): -0.13182712
• LogD (pH = 7.4): 0.33293113
• Log P: 0.39364034
• 摩尔折射率: 106.8496 cm^3
• 极化性: 40.012074 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: 1.41
• LOG S: -3.15
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7