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

• ChemBase编号: 492468
• 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(NCc1ncccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccccn1)C
• InChI: InChI=1S/C18H18F2N4/c1-12(22-10-15-5-3-4-8-21-15)16-11-23-24(13(16)2)18-7-6-14(19)9-17(18)20/h3-9,11-12,22H,10H2,1-2H3
• InChIKey: ZSHLWXQARPAGGQ-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-2-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1539849
• LogD (pH = 7.4): 2.7691615
• Log P: 3.107226
• 摩尔折射率: 89.6025 cm^3
• 极化性: 34.223923 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: -4.7
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5