{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 336472
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1(c2c(cc(cc2)F)CNCc2c(N3CCOCC3)nccc2)nccc1
• Canonical SMILES: Fc1ccc(c(c1)CNCc1cccnc1N1CCOCC1)n1cccn1
• InChI: InChI=1S/C20H22FN5O/c21-18-4-5-19(26-8-2-7-24-26)17(13-18)15-22-14-16-3-1-6-23-20(16)25-9-11-27-12-10-25/h1-8,13,22H,9-12,14-15H2
• InChIKey: UESVKJWVCOMICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11143931
• LogD (pH = 7.4): 1.8772782
• Log P: 2.7509167
• 摩尔折射率: 104.1564 cm^3
• 极化性: 39.423416 Å^3
• 极化表面积: 55.21 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: 1.94
• LOG S: -3.63
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6