{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 540242
• 分子式: C22H21ClN4O
• 平均质量: 392.88134
• 单一同位素质量: 392.14038899
• SMILES: c1(nc2c(cc1CN(Cc1n[nH]cc1)C)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C22H21ClN4O/c1-27(14-18-9-10-24-26-18)13-16-11-15-7-8-17(23)12-20(15)25-22(16)19-5-3-4-6-21(19)28-2/h3-12H,13-14H2,1-2H3,(H,24,26)
• InChIKey: CLPFYLOXDLJJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: {[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7820597
• LogD (pH = 7.4): 4.368633
• Log P: 4.6618752
• 摩尔折射率: 112.332 cm^3
• 极化性: 45.776966 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.51
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6