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

• ChemBase编号: 380108
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ncc1C(=O)OCC)c1c(c(ccc1)C)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)C(=O)N)c1cccc(c1C)C
• InChI: InChI=1S/C21H28N4O3/c1-4-28-21(27)17-12-23-25(18-7-5-6-14(2)15(18)3)19(17)13-24-10-8-16(9-11-24)20(22)26/h5-7,12,16H,4,8-11,13H2,1-3H3,(H2,22,26)
• InChIKey: ZYZFRYMIMDDUGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0904019
• LogD (pH = 7.4): 2.4357789
• Log P: 2.573758
• 摩尔折射率: 109.9003 cm^3
• 极化性: 42.096054 Å^3
• 极化表面积: 90.45 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: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.79
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5