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

• ChemBase编号: 440500
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)Cn2nc(cc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cscc1)Cn1ccc(n1)C
• InChI: InChI=1S/C17H20N6OS/c1-13-2-8-22(19-13)11-17(24)21-6-3-15(4-7-21)23-10-16(18-20-23)14-5-9-25-12-14/h2,5,8-10,12,15H,3-4,6-7,11H2,1H3
• InChIKey: ZZBNJJFHGPKSHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3203666
• LogD (pH = 7.4): 1.321242
• Log P: 1.3212532
• 摩尔折射率: 117.9045 cm^3
• 极化性: 37.420975 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.77
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4