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

• ChemBase编号: 771080
• 分子式: C25H25FN4O
• 平均质量: 416.4906032
• 单一同位素质量: 416.20123966
• SMILES: n1(nc(c(c1)CN(Cc1cnccc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1cccnc1)C)c1ccccc1C
• InChI: InChI=1S/C25H25FN4O/c1-18-7-4-5-9-23(18)30-17-21(16-29(2)15-19-8-6-12-27-14-19)25(28-30)20-10-11-24(31-3)22(26)13-20/h4-14,17H,15-16H2,1-3H3
• InChIKey: MOAJHBHDCXRFKR-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}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.622181
• LogD (pH = 7.4): 4.37999
• Log P: 5.0387897
• 摩尔折射率: 121.9031 cm^3
• 极化性: 48.056908 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.38
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6