ethyl 1-(7-chloroquinolin-4-yl)-5-{[(furan-2-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 688891
• 分子式: C21H19ClN4O3
• 平均质量: 410.85356
• 单一同位素质量: 410.11456817
• SMILES: n1(c(c(cn1)C(=O)OCC)CNCc1occc1)c1c2c(cc(cc2)Cl)ncc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1ccco1)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C21H19ClN4O3/c1-2-28-21(27)17-12-25-26(20(17)13-23-11-15-4-3-9-29-15)19-7-8-24-18-10-14(22)5-6-16(18)19/h3-10,12,23H,2,11,13H2,1H3
• InChIKey: PWNDXPHJMRBXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(7-chloroquinolin-4-yl)-5-{[(furan-2-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(7-chloroquinolin-4-yl)-5-{[(furan-2-ylmethyl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(7-chloro-4-quinolinyl)-5-{[(2-furylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.342159
• LogD (pH = 7.4): 3.4128244
• Log P: 3.4441183
• 摩尔折射率: 110.0487 cm^3
• 极化性: 43.814735 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.02
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6