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

• ChemBase编号: 757048
• 分子式: C24H23FN4
• 平均质量: 386.4646232
• 单一同位素质量: 386.19067498
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)Cc1ccccn1
• InChI: InChI=1S/C24H23FN4/c1-18-7-5-11-23(13-18)29-16-20(15-28(2)17-22-10-3-4-12-26-22)24(27-29)19-8-6-9-21(25)14-19/h3-14,16H,15,17H2,1-2H3
• InChIKey: HTMAOSMAQURJPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.658348
• LogD (pH = 7.4): 5.0963907
• Log P: 5.2779326
• 摩尔折射率: 114.9177 cm^3
• 极化性: 45.57287 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.72
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6