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

• ChemBase编号: 332276
• 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(Cc1ncccc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1ccccn1)C)c1ccccc1C
• InChI: InChI=1S/C25H25FN4O/c1-18-8-4-5-10-23(18)30-16-20(15-29(2)17-21-9-6-7-13-27-21)25(28-30)19-11-12-24(31-3)22(26)14-19/h4-14,16H,15,17H2,1-3H3
• InChIKey: MWNKEQQVUICPMD-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-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5005958
• LogD (pH = 7.4): 4.938691
• Log P: 5.120261
• 摩尔折射率: 121.3809 cm^3
• 极化性: 48.057774 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: -5.01
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6