{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 586587
• 分子式: C24H23ClN4O
• 平均质量: 418.91862
• 单一同位素质量: 418.15603906
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCc1ccncc1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1ccncc1
• InChI: InChI=1S/C24H23ClN4O/c1-30-21-8-6-20(7-9-21)29-17-19(16-27-15-12-18-10-13-26-14-11-18)24(28-29)22-4-2-3-5-23(22)25/h2-11,13-14,17,27H,12,15-16H2,1H3
• InChIKey: DBRFIJDPAPFYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(pyridin-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4901991
• LogD (pH = 7.4): 2.7469246
• Log P: 4.892324
• 摩尔折射率: 120.9106 cm^3
• 极化性: 48.45578 Å^3
• 极化表面积: 51.97 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: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -5.58
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7