1-(4-ethylpiperazin-1-yl)-3-{3-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase编号: 353737
• 分子式: C21H34N6O2S
• 平均质量: 434.59866
• 单一同位素质量: 434.24639536
• SMILES: n1c([nH]nc1C)SCCNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCSc1[nH]nc(n1)C)O
• InChI: InChI=1S/C21H34N6O2S/c1-3-26-8-10-27(11-9-26)15-19(28)16-29-20-6-4-5-18(13-20)14-22-7-12-30-21-23-17(2)24-25-21/h4-6,13,19,22,28H,3,7-12,14-16H2,1-2H3,(H,23,24,25)
• InChIKey: YHTUMVVYVXJWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{3-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{3-[({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)methyl]phenoxy}propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-{3-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}amino)methyl]phenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 8.491384
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.9873104
• LogD (pH = 7.4): -0.7245853
• Log P: 0.7801949
• 摩尔折射率: 124.5598 cm^3
• 极化性: 47.923317 Å^3
• 极化表面积: 89.54 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.21
• LOG S: -1.99
• 极化表面积: 89.54 Å^2
• 可自由旋转的化学键: 11