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

• ChemBase编号: 325783
• 分子式: C16H15F2N5
• 平均质量: 315.3206064
• 单一同位素质量: 315.12955195
• SMILES: c1(c(c[nH]n1)CNC(c1ncncc1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNC(c1ccncn1)C
• InChI: InChI=1S/C16H15F2N5/c1-10(15-4-5-19-9-21-15)20-7-11-8-22-23-16(11)13-3-2-12(17)6-14(13)18/h2-6,8-10,20H,7H2,1H3,(H,22,23)
• InChIKey: WPSDTOTZNQDWNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51888615
• LogD (pH = 7.4): 2.1845021
• Log P: 2.605457
• 摩尔折射率: 83.439 cm^3
• 极化性: 32.25608 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 0.77
• LOG S: -3.01
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5