2-{4-[3-(1H-pyrazol-1-yl)propyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 466247
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1cscc1
• InChI: InChI=1S/C17H26N4OS/c22-11-3-17-14-19(6-2-8-21-7-1-5-18-21)9-10-20(17)13-16-4-12-23-15-16/h1,4-5,7,12,15,17,22H,2-3,6,8-11,13-14H2
• InChIKey: QZGPPWJWVCUWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1H-pyrazol-1-yl)propyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[3-(pyrazol-1-yl)propyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[3-(1H-pyrazol-1-yl)propyl]-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): -1.6894106
• LogD (pH = 7.4): 0.04438911
• Log P: 1.2613696
• 摩尔折射率: 106.4423 cm^3
• 极化性: 36.656956 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.36
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8