ethyl 1-(7-chloroquinolin-4-yl)-5-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 823052
• 分子式: C22H25ClN4O3
• 平均质量: 428.9119
• 单一同位素质量: 428.16151836
• SMILES: c1(n(ncc1C(=O)OCC)c1c2c(cc(cc2)Cl)ncc1)CN1CC(CO)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCCC(C1)CO)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C22H25ClN4O3/c1-2-30-22(29)18-11-25-27(21(18)13-26-9-3-4-15(12-26)14-28)20-7-8-24-19-10-16(23)5-6-17(19)20/h5-8,10-11,15,28H,2-4,9,12-14H2,1H3
• InChIKey: FMBFTDRIBYNWDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0308133
• LogD (pH = 7.4): 2.6913407
• Log P: 2.8626635
• 摩尔折射率: 116.7834 cm^3
• 极化性: 46.45727 Å^3
• 极化表面积: 80.48 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: 3.73
• LOG S: -4.49
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5