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

• ChemBase编号: 432474
• 分子式: C23H26ClFN4O
• 平均质量: 428.9301432
• 单一同位素质量: 428.17791737
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCCN1CCOCC1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCCN1CCOCC1
• InChI: InChI=1S/C23H26ClFN4O/c24-22-5-2-1-4-21(22)23-18(16-26-10-3-11-28-12-14-30-15-13-28)17-29(27-23)20-8-6-19(25)7-9-20/h1-2,4-9,17,26H,3,10-16H2
• InChIKey: BWRPNPBWXOXEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4206719
• LogD (pH = 7.4): 1.9936653
• Log P: 4.2573395
• 摩尔折射率: 119.4121 cm^3
• 极化性: 47.628166 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -4.24
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 8