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

• ChemBase编号: 498168
• 分子式: C22H23FN4
• 平均质量: 362.4432232
• 单一同位素质量: 362.19067498
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: Cn1nc(c(c1)CN(Cc1[nH]c2c(c1C)cccc2)C)c1ccccc1F
• InChI: InChI=1S/C22H23FN4/c1-15-17-8-5-7-11-20(17)24-21(15)14-26(2)12-16-13-27(3)25-22(16)18-9-4-6-10-19(18)23/h4-11,13,24H,12,14H2,1-3H3
• InChIKey: VNYLGEAYZFFEEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.766668
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9517962
• LogD (pH = 7.4): 3.712457
• Log P: 4.774938
• 摩尔折射率: 119.1025 cm^3
• 极化性: 43.17661 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.82
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5