{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 505446
• 分子式: C21H21FN4
• 平均质量: 348.4166432
• 单一同位素质量: 348.17502491
• SMILES: c1([nH]c2c(c1C)cc(cc2)CNCc1cn(nc1)C)c1c(F)cccc1
• Canonical SMILES: Cn1ncc(c1)CNCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H21FN4/c1-14-18-9-15(10-23-11-16-12-24-26(2)13-16)7-8-20(18)25-21(14)17-5-3-4-6-19(17)22/h3-9,12-13,23,25H,10-11H2,1-2H3
• InChIKey: KASGTJWWXAUPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.6355095
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1656164
• LogD (pH = 7.4): 2.8213167
• Log P: 4.0060396
• 摩尔折射率: 114.1798 cm^3
• 极化性: 41.314102 Å^3
• 极化表面积: 45.64 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: 2
• Log P: 3.26
• LOG S: -5.51
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 5