{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 402705
• 分子式: C22H21ClN4O
• 平均质量: 392.88134
• 单一同位素质量: 392.14038899
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN(Cc1n[nH]cc1)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(Cc1cc[nH]n1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H21ClN4O/c1-27(14-19-9-10-24-26-19)13-17-11-16-5-8-20(28-2)12-21(16)25-22(17)15-3-6-18(23)7-4-15/h3-12H,13-14H2,1-2H3,(H,24,26)
• InChIKey: ATBFQVVMACZXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-[2-(4-chlorophenyl)-7-methoxy-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): 2.7254794
• LogD (pH = 7.4): 4.339004
• Log P: 4.6618752
• 摩尔折射率: 112.332 cm^3
• 极化性: 45.769135 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: 4.45
• LOG S: -4.86
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6