N-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-4-methylpyridin-2-amine

• ChemBase编号: 323180
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCNc1nccc(c1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCNc1nccc(c1)C
• InChI: InChI=1S/C18H20FN5/c1-13-6-7-21-17(10-13)22-9-8-20-11-15-12-23-24-18(15)14-2-4-16(19)5-3-14/h2-7,10,12,20H,8-9,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: UTXBVYXKBQYWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-4-methylpyridin-2-amine
• IUPAC传统名: N-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-4-methylpyridin-2-amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N'-(4-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.503598
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2888471
• LogD (pH = 7.4): 1.4591081
• Log P: 3.1762617
• 摩尔折射率: 95.4546 cm^3
• 极化性: 36.381447 Å^3
• 极化表面积: 65.63 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: 3
• 质子供体: 3
• Log P: 3.22
• LOG S: -3.32
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7