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

• ChemBase编号: 533892
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C19H30N4OS/c1-15(2)9-17-10-18(21-20-17)12-22-5-6-23(19(13-22)3-7-24)11-16-4-8-25-14-16/h4,8,10,14-15,19,24H,3,5-7,9,11-13H2,1-2H3,(H,20,21)
• InChIKey: YGZGHDNTQKDOPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30743158
• LogD (pH = 7.4): 2.0260515
• Log P: 2.5356293
• 摩尔折射率: 105.1856 cm^3
• 极化性: 40.336502 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -2.35
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7