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

• ChemBase编号: 391345
• 分子式: C20H29ClN4O2
• 平均质量: 392.92286
• 单一同位素质量: 392.19790387
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C20H29ClN4O2/c1-15-19(20(21)23(2)22-15)14-24-8-9-25(17(13-24)7-10-26)12-16-5-4-6-18(11-16)27-3/h4-6,11,17,26H,7-10,12-14H2,1-3H3
• InChIKey: VAPQUJSVGVYLDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55257344
• LogD (pH = 7.4): 1.1551796
• Log P: 1.6364744
• 摩尔折射率: 120.8553 cm^3
• 极化性: 42.349007 Å^3

Provided by Chembridge

• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.06