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

• ChemBase编号: 629131
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C23H36N4O2/c1-17(2)27-19(4)23(18(3)24-27)16-25-10-11-26(21(15-25)9-12-28)14-20-7-6-8-22(13-20)29-5/h6-8,13,17,21,28H,9-12,14-16H2,1-5H3
• InChIKey: VKVZPCGNDLZCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21319135
• LogD (pH = 7.4): 1.5557183
• Log P: 2.2903633
• 摩尔折射率: 130.3665 cm^3
• 极化性: 45.88899 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.66
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6