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

• ChemBase编号: 323348
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H24FN5O/c22-19-5-3-16(4-6-19)21-18(14-25-26-21)13-24-15-20(17-2-1-7-23-12-17)27-8-10-28-11-9-27/h1-7,12,14,20,24H,8-11,13,15H2,(H,25,26)
• InChIKey: LYTRJZXENHYYBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7411628
• LogD (pH = 7.4): 0.60040116
• Log P: 2.378268
• 摩尔折射率: 107.1935 cm^3
• 极化性: 42.32788 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: 1.92
• LOG S: -1.31
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 7