1-{5-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 619185
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(C(=O)N2CC(N(Cc3sccc3)CC2)CCO)cc(n[nH]1)C(=O)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-12(23)15-9-16(19-18-15)17(24)21-6-5-20(13(10-21)4-7-22)11-14-3-2-8-25-14/h2-3,8-9,13,22H,4-7,10-11H2,1H3,(H,18,19)
• InChIKey: VLMWHEHPQKMDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[3-(2-hydroxyethyl)-4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.845077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41303515
• LogD (pH = 7.4): 0.19569989
• Log P: 0.23388031
• 摩尔折射率: 96.906 cm^3
• 极化性: 36.346355 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.85
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6