[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[2-(2-fluorophenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 530157
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n1n(c(c(c1)CNCc1c(Oc2c(F)cccc2)nccc1)C)C
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNCc1cnn(c1C)C
• InChI: InChI=1S/C18H19FN4O/c1-13-15(12-22-23(13)2)11-20-10-14-6-5-9-21-18(14)24-17-8-4-3-7-16(17)19/h3-9,12,20H,10-11H2,1-2H3
• InChIKey: XNYDALRPMVOMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[2-(2-fluorophenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl]({[2-(2-fluorophenoxy)pyridin-3-yl]methyl})amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56763625
• LogD (pH = 7.4): 2.291472
• Log P: 2.9032633
• 摩尔折射率: 102.5855 cm^3
• 极化性: 34.544052 Å^3
• 极化表面积: 51.97 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: 1.55
• LOG S: -4.4
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6