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

• ChemBase编号: 397548
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Cn2nccc2)CC1)c1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1cscc1)Cn1cccn1
• InChI: InChI=1S/C17H20N6OS/c24-17(12-22-6-1-5-18-22)21-7-2-14(3-8-21)10-23-11-16(19-20-23)15-4-9-25-13-15/h1,4-6,9,11,13-14H,2-3,7-8,10,12H2
• InChIKey: YZUSPQRRPZZYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-(4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-(4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: 1-(1H-pyrazol-1-ylacetyl)-4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6503705
• LogD (pH = 7.4): 1.6504823
• Log P: 1.6504837
• 摩尔折射率: 118.131 cm^3
• 极化性: 37.421425 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5