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

• ChemBase编号: 438829
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C19H30N4OS/c1-3-6-23-16(2)18(11-20-23)13-21-7-8-22(19(14-21)4-9-24)12-17-5-10-25-15-17/h5,10-11,15,19,24H,3-4,6-9,12-14H2,1-2H3
• InChIKey: DIANEZAUVJHURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-methyl-1-propyl-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): -0.24849035
• LogD (pH = 7.4): 1.5141433
• Log P: 2.2030537
• 摩尔折射率: 116.5228 cm^3
• 极化性: 40.255657 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: 3.04
• LOG S: -2.25
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6