{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 697009
• 分子式: C21H23ClN4
• 平均质量: 366.88712
• 单一同位素质量: 366.16112444
• SMILES: n1(ncc(c1)CN(Cc1cc2c(CN(C2)C)cc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(C2)C)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4/c1-24(11-16-7-8-18-14-25(2)15-19(18)9-16)12-17-10-23-26(13-17)21-6-4-3-5-20(21)22/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: LRQWQKCQPYVBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: {[1-(2-chlorophenyl)pyrazol-4-yl]methyl}(methyl)[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amine
• 别名: 1-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.010232991
• LogD (pH = 7.4): 3.1683838
• Log P: 4.021603
• 摩尔折射率: 109.4771 cm^3
• 极化性: 42.26168 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.95
• LOG S: -4.24
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5