2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 681894
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H32N4OS/c1-15(2)24-17(4)20(16(3)21-24)13-22-7-8-23(19(12-22)5-9-25)11-18-6-10-26-14-18/h6,10,14-15,19,25H,5,7-9,11-13H2,1-4H3
• InChIKey: YIYYNWNCJZVDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2711795
• LogD (pH = 7.4): 1.4974256
• Log P: 2.2284765
• 摩尔折射率: 121.0091 cm^3
• 极化性: 42.016617 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -2.77
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6