[(2-chlorophenyl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 384359
• 分子式: C20H22ClN3O
• 平均质量: 355.86118
• 单一同位素质量: 355.14514002
• SMILES: n1(c(c(cn1)C(NCc1c(Cl)cccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccccc1Cl)C
• InChI: InChI=1S/C20H22ClN3O/c1-14(22-12-16-6-4-5-7-20(16)21)19-13-23-24(15(19)2)17-8-10-18(25-3)11-9-17/h4-11,13-14,22H,12H2,1-3H3
• InChIKey: LMMKSDDYFLDQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chlorophenyl)methyl]({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: [(2-chlorophenyl)methyl]({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (2-chlorobenzyl){1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.002391
• LogD (pH = 7.4): 3.7333357
• Log P: 4.404396
• 摩尔折射率: 103.1168 cm^3
• 极化性: 40.19624 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.88
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5