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

• ChemBase编号: 375584
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C24H38N4O2/c1-17(2)28-20(5)23(19(4)25-28)16-26-10-11-27(22(15-26)9-12-29)14-21-7-8-24(30-6)18(3)13-21/h7-8,13,17,22,29H,9-12,14-16H2,1-6H3
• InChIKey: VBLREPVEVWFYMU-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-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxy-3-methylbenzyl)-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): 0.22273317
• LogD (pH = 7.4): 1.9969066
• Log P: 2.8037848
• 摩尔折射率: 135.4077 cm^3
• 极化性: 47.655247 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: 3.58
• LOG S: -3.33
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6