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

• ChemBase编号: 393652
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: c1(c(n(nc1C)CCO)C)CN(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: OCCn1nc(c(c1C)CN(Cc1cc(Cl)ccc1OC)CC)C
• InChI: InChI=1S/C18H26ClN3O2/c1-5-21(11-15-10-16(19)6-7-18(15)24-4)12-17-13(2)20-22(8-9-23)14(17)3/h6-7,10,23H,5,8-9,11-12H2,1-4H3
• InChIKey: WXSJMBSSAGBFNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6170712
• LogD (pH = 7.4): 2.2106304
• Log P: 2.5109866
• 摩尔折射率: 110.1668 cm^3
• 极化性: 37.742664 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 2.91
• LOG S: -3.24
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8