2-[4-(6-phenylpyridazin-3-yl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 429770
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: N1(c2nnc(cc2)c2ccccc2)CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C21H24N4OS/c26-13-10-18-15-25(12-11-24(18)16-19-7-4-14-27-19)21-9-8-20(22-23-21)17-5-2-1-3-6-17/h1-9,14,18,26H,10-13,15-16H2
• InChIKey: UBLFZVNLHFTTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-phenylpyridazin-3-yl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(6-phenylpyridazin-3-yl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(6-phenyl-3-pyridazinyl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2078184
• LogD (pH = 7.4): 2.9240448
• Log P: 3.4254794
• 摩尔折射率: 111.6512 cm^3
• 极化性: 43.191853 Å^3

Provided by Chembridge

• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.9