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

• ChemBase编号: 404912
• 分子式: C23H29FN4OS
• 平均质量: 428.5659632
• 单一同位素质量: 428.20461079
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(N(Cc3sccc3)CC2)CCO)cc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C23H29FN4OS/c1-17-12-18(2)28(25-17)23-6-5-20(24)13-19(23)14-26-8-9-27(21(15-26)7-10-29)16-22-4-3-11-30-22/h3-6,11-13,21,29H,7-10,14-16H2,1-2H3
• InChIKey: DWHPJMOLRZVQES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7043167
• LogD (pH = 7.4): 2.479173
• Log P: 3.3881934
• 摩尔折射率: 121.3005 cm^3
• 极化性: 46.496094 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: 4.82
• LOG S: -3.77
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7