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

• ChemBase编号: 628904
• 分子式: C18H19FN4
• 平均质量: 310.3686632
• 单一同位素质量: 310.15937485
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(C(c1ncccc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)CN(C(c1ccccn1)C)C)n1cccn1
• InChI: InChI=1S/C18H19FN4/c1-14(17-6-3-4-9-20-17)22(2)13-15-12-16(19)7-8-18(15)23-11-5-10-21-23/h3-12,14H,13H2,1-2H3
• InChIKey: QFGSZDDXXRWHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5522664
• LogD (pH = 7.4): 3.0685468
• Log P: 3.3001997
• 摩尔折射率: 89.6062 cm^3
• 极化性: 34.638638 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -1.68
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5