{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine

• ChemBase编号: 760950
• 分子式: C21H20ClFN4
• 平均质量: 382.8617032
• 单一同位素质量: 382.13605256
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)Cl)C)Cc1[nH]c2c(c1)cc(cc2)F
• InChI: InChI=1S/C21H20ClFN4/c1-26(13-19-10-15-9-18(23)6-7-20(15)24-19)11-16-12-27(2)25-21(16)14-4-3-5-17(22)8-14/h3-10,12,24H,11,13H2,1-2H3
• InChIKey: PUVZUJHFUFZVMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• 别名: 1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmethanamine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.05
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.1184075
• LogD (pH = 7.4): 3.888057
• Log P: 4.865561
• 摩尔折射率: 118.8661 cm^3
• 极化性: 43.2167 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.73344
• 质子受体: 2