2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 325932
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C23H30N4OS/c1-18-12-19(2)22(23(13-18)27-7-3-6-24-27)16-25-8-9-26(21(15-25)4-10-28)14-20-5-11-29-17-20/h3,5-7,11-13,17,21,28H,4,8-10,14-16H2,1-2H3
• InChIKey: LTVYVQZJRFFSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-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): 0.89795816
• LogD (pH = 7.4): 2.642714
• Log P: 3.8089633
• 摩尔折射率: 121.6412 cm^3
• 极化性: 46.85692 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: 4.42
• LOG S: -3.35
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7