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

• ChemBase编号: 754141
• 分子式: C21H20ClN5O2S
• 平均质量: 441.9338
• 单一同位素质量: 441.10262359
• SMILES: c1(n(ncc1C(=O)OCC)c1c2c(cc(cc2)Cl)ncc1)CN(Cc1ncsc1)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(Cc1cscn1)C)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C21H20ClN5O2S/c1-3-29-21(28)17-9-25-27(20(17)11-26(2)10-15-12-30-13-24-15)19-6-7-23-18-8-14(22)4-5-16(18)19/h4-9,12-13H,3,10-11H2,1-2H3
• InChIKey: HMEUQTGLCIHOTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.72
• LOG S: -4.05
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 117.6387 cm^3
• 极化性: 46.569996 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.064051
• LogD (pH = 7.4): 3.4983065
• Log P: 3.5071843