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

• ChemBase编号: 547849
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1(c(c(cn1)C(NCc1c2c(ncc1)cccc2)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccnc2c1cccc2)C
• InChI: InChI=1S/C23H24N4O/c1-16(25-14-18-12-13-24-23-7-5-4-6-21(18)23)22-15-26-27(17(22)2)19-8-10-20(28-3)11-9-19/h4-13,15-16,25H,14H2,1-3H3
• InChIKey: DBDMCRPDQLOHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(quinolin-4-ylmethyl)amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}(quinolin-4-ylmethyl)amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-(4-quinolinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0002588
• LogD (pH = 7.4): 2.57103
• Log P: 3.958006
• 摩尔折射率: 112.2333 cm^3
• 极化性: 45.02993 Å^3
• 极化表面积: 51.97 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: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.93
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5