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

• ChemBase编号: 391404
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nnn(c1)CC1CN(C(=O)C)CCC1)c1sc(c2n[nH]cc2)cc1
• Canonical SMILES: CC(=O)N1CCCC(C1)Cn1nnc(c1)c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H20N6OS/c1-12(24)22-8-2-3-13(9-22)10-23-11-15(20-21-23)17-5-4-16(25-17)14-6-7-18-19-14/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,19)
• InChIKey: UCZBHPDRJCUAFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9202434
• LogD (pH = 7.4): 1.920277
• Log P: 1.9202775
• 摩尔折射率: 107.6497 cm^3
• 极化性: 38.86884 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4