ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(7-chloroquinolin-4-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 789913
• 分子式: C22H24ClN5O3
• 平均质量: 441.91066
• 单一同位素质量: 441.15676733
• SMILES: c1(n(ncc1C(=O)OCC)c1c2c(cc(cc2)Cl)ncc1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)C(=O)N)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C22H24ClN5O3/c1-2-31-22(30)17-12-26-28(19-5-8-25-18-11-15(23)3-4-16(18)19)20(17)13-27-9-6-14(7-10-27)21(24)29/h3-5,8,11-12,14H,2,6-7,9-10,13H2,1H3,(H2,24,29)
• InChIKey: BNIFXKSNVONIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(7-chloroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(7-chloroquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[4-(aminocarbonyl)-1-piperidinyl]methyl}-1-(7-chloro-4-quinolinyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.642027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48839504
• LogD (pH = 7.4): 2.1421447
• Log P: 2.3086145
• 摩尔折射率: 118.544 cm^3
• 极化性: 47.050503 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.37
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 5