ethyl 1-(2,3-dimethylphenyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1H-pyrazole-4-carboxylate

• ChemBase编号: 406820
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(ncc1C(=O)OCC)c1c(c(ccc1)C)C)CN1CC(O)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCCC(C1)O)c1cccc(c1C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-26-20(25)17-11-21-23(18-9-5-7-14(2)15(18)3)19(17)13-22-10-6-8-16(24)12-22/h5,7,9,11,16,24H,4,6,8,10,12-13H2,1-3H3
• InChIKey: BFWJFGAOSOIHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dimethylphenyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dimethylphenyl)-5-[(3-hydroxypiperidin-1-yl)methyl]pyrazole-4-carboxylate
• 别名: ethyl 1-(2,3-dimethylphenyl)-5-[(3-hydroxy-1-piperidinyl)methyl]-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.885773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9127511
• LogD (pH = 7.4): 3.0132
• Log P: 3.0830524
• 摩尔折射率: 103.1997 cm^3
• 极化性: 39.663696 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 3.8
• LOG S: -3.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4