{[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 740695
• 分子式: C21H21ClN4S
• 平均质量: 396.93624
• 单一同位素质量: 396.11754537
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)Cl)CNCCc1c([nH]nc1C)C
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCCc1c(C)n[nH]c1C)c1ccsc1
• InChI: InChI=1S/C21H21ClN4S/c1-13-19(14(2)26-25-13)5-7-23-11-17-9-15-3-4-18(22)10-20(15)24-21(17)16-6-8-27-12-16/h3-4,6,8-10,12,23H,5,7,11H2,1-2H3,(H,25,26)
• InChIKey: NBLFHSGOMIQACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[7-chloro-2-(3-thienyl)-3-quinolinyl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.281256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5436145
• LogD (pH = 7.4): 2.3635848
• Log P: 4.7550616
• 摩尔折射率: 112.6983 cm^3
• 极化性: 45.33528 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 4.74
• LOG S: -5.55
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6