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

• ChemBase编号: 821318
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H30N4OS/c1-4-23-16(3)19(15(2)20-23)13-21-7-8-22(18(12-21)5-9-24)11-17-6-10-25-14-17/h6,10,14,18,24H,4-5,7-9,11-13H2,1-3H3
• InChIKey: DQHDJRTXPNVCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-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): -0.7050995
• LogD (pH = 7.4): 1.065092
• Log P: 1.8119016
• 摩尔折射率: 116.5903 cm^3
• 极化性: 40.175648 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: 2.96
• LOG S: -2.29
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6