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

• ChemBase编号: 687660
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CSCCC)CC1)C)Cn1nccc1
• Canonical SMILES: CCCSCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H26N6OS/c1-3-11-25-13-16(24)22-9-5-14(6-10-22)17-20-19-15(21(17)2)12-23-8-4-7-18-23/h4,7-8,14H,3,5-6,9-13H2,1-2H3
• InChIKey: BOLPYYCARMTEJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56892174
• LogD (pH = 7.4): 0.5692081
• Log P: 0.5692117
• 摩尔折射率: 113.2089 cm^3
• 极化性: 38.168648 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: 1.44
• LOG S: -3.07
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7