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

• ChemBase编号: 849418
• 分子式: C24H23FN4O
• 平均质量: 402.4640232
• 单一同位素质量: 402.1855896
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCc1cnccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCCc1cccnc1
• InChI: InChI=1S/C24H23FN4O/c1-30-23-9-7-22(8-10-23)29-17-20(16-27-13-11-18-4-3-12-26-15-18)24(28-29)19-5-2-6-21(25)14-19/h2-10,12,14-15,17,27H,11,13,16H2,1H3
• InChIKey: DVSIUNFBZPWSSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2475983
• LogD (pH = 7.4): 2.3202035
• Log P: 4.4309816
• 摩尔折射率: 116.3222 cm^3
• 极化性: 46.214542 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: 4.36
• LOG S: -5.32
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7