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

• ChemBase编号: 549517
• 分子式: C22H21F2N5
• 平均质量: 393.4324464
• 单一同位素质量: 393.17650214
• SMILES: n1(c(c(cn1)C(NCc1n(c2ncccc2)ccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cccn1c1ccccn1)C
• InChI: InChI=1S/C22H21F2N5/c1-15(26-13-18-6-5-11-28(18)22-7-3-4-10-25-22)19-14-27-29(16(19)2)21-9-8-17(23)12-20(21)24/h3-12,14-15,26H,13H2,1-2H3
• InChIKey: VJNQIIAIYZDYAH-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}({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[1-(pyridin-2-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8869432
• LogD (pH = 7.4): 3.613895
• Log P: 4.5017314
• 摩尔折射率: 120.0681 cm^3
• 极化性: 41.52807 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.91
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6