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

• ChemBase编号: 437268
• 分子式: C21H23F2N5O
• 平均质量: 399.4370264
• 单一同位素质量: 399.18706682
• SMILES: c1(c2c(cc(cc2)F)F)c(c[nH]n1)CNCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C21H23F2N5O/c22-17-1-2-18(19(23)11-17)21-16(13-26-27-21)12-25-14-20(15-3-5-24-6-4-15)28-7-9-29-10-8-28/h1-6,11,13,20,25H,7-10,12,14H2,(H,26,27)
• InChIKey: YPCXKEMNCIBNIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6238335
• LogD (pH = 7.4): 0.7110911
• Log P: 2.52097
• 摩尔折射率: 107.4099 cm^3
• 极化性: 41.99432 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -1.44
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7