ethyl 1-(7-chloroquinolin-4-yl)-5-({[3-(morpholin-4-yl)propyl]amino}methyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 745726
• 分子式: C23H28ClN5O3
• 平均质量: 457.95312
• 单一同位素质量: 457.18806746
• SMILES: n1(c(c(cn1)C(=O)OCC)CNCCCN1CCOCC1)c1c2c(cc(cc2)Cl)ncc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCCCN1CCOCC1)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C23H28ClN5O3/c1-2-32-23(30)19-15-27-29(21-6-8-26-20-14-17(24)4-5-18(20)21)22(19)16-25-7-3-9-28-10-12-31-13-11-28/h4-6,8,14-15,25H,2-3,7,9-13,16H2,1H3
• InChIKey: LRMXYRNVOBTOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(7-chloroquinolin-4-yl)-5-({[3-(morpholin-4-yl)propyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(7-chloroquinolin-4-yl)-5-({[3-(morpholin-4-yl)propyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(7-chloro-4-quinolinyl)-5-({[3-(4-morpholinyl)propyl]amino}methyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0092337
• LogD (pH = 7.4): 1.6490065
• Log P: 2.5195024
• 摩尔折射率: 125.0042 cm^3
• 极化性: 49.898533 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.67
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8