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

• ChemBase编号: 640307
• 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)CCc2c[nH]nc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cscc1)CCc1c[nH]nc1
• InChI: InChI=1S/C17H20N6OS/c24-17(2-1-13-9-18-19-10-13)22-6-3-15(4-7-22)23-11-16(20-21-23)14-5-8-25-12-14/h5,8-12,15H,1-4,6-7H2,(H,18,19)
• InChIKey: PYRCFBIMTPOIND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6703969
• LogD (pH = 7.4): 1.6705388
• Log P: 1.6705406
• 摩尔折射率: 107.921 cm^3
• 极化性: 37.49902 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.11
• LOG S: -3.21
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5