{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(1-methylpyrrolidin-2-yl)ethyl]amine

• ChemBase编号: 575155
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: n1(nc(c(c1)CNCCC1N(CCC1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCCC1CCCN1C)c1ccccc1C
• InChI: InChI=1S/C25H31FN4O/c1-18-7-4-5-9-23(18)30-17-20(16-27-13-12-21-8-6-14-29(21)2)25(28-30)19-10-11-24(31-3)22(26)15-19/h4-5,7,9-11,15,17,21,27H,6,8,12-14,16H2,1-3H3
• InChIKey: XWPINEBSCGDCQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.085855
• LogD (pH = 7.4): 1.3518248
• Log P: 4.6931095
• 摩尔折射率: 124.2484 cm^3
• 极化性: 49.371746 Å^3
• 极化表面积: 42.32 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: 4.98
• LOG S: -4.45
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7