ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(7-chloroquinolin-4-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 597145
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c1(n(ncc1C(=O)OCC)c1c2c(cc(cc2)Cl)ncc1)CN1C2CC(C1)CC2
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CC2CC1CC2)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C22H23ClN4O2/c1-2-29-22(28)18-11-25-27(21(18)13-26-12-14-3-5-16(26)9-14)20-7-8-24-19-10-15(23)4-6-17(19)20/h4,6-8,10-11,14,16H,2-3,5,9,12-13H2,1H3
• InChIKey: NYQTUDIHNNAGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(7-chloroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(7-chloroquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-1-(7-chloro-4-quinolinyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6488248
• LogD (pH = 7.4): 3.51364
• Log P: 3.8440197
• 摩尔折射率: 112.8921 cm^3
• 极化性: 45.109833 Å^3
• 极化表面积: 60.25 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: 6
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.2
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4