{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(pyridin-3-ylmethyl)amine

• ChemBase编号: 339127
• 分子式: C18H18F2N4
• 平均质量: 328.3591264
• 单一同位素质量: 328.14995304
• SMILES: n1(c(c(cn1)C(NCc1cnccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cccnc1)C
• InChI: InChI=1S/C18H18F2N4/c1-12(22-10-14-4-3-7-21-9-14)16-11-23-24(13(16)2)18-6-5-15(19)8-17(18)20/h3-9,11-12,22H,10H2,1-2H3
• InChIKey: AWCMXXXIZMFKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(pyridin-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40019423
• LogD (pH = 7.4): 2.1263888
• Log P: 3.025754
• 摩尔折射率: 90.1247 cm^3
• 极化性: 34.223103 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.49
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5