ethyl 1-(2,3-dimethylphenyl)-5-{[(2-acetamidoethyl)amino]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 381784
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(c(cn1)C(=O)OCC)CNCCNC(=O)C)c1c(c(ccc1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCCNC(=O)C)c1cccc(c1C)C
• InChI: InChI=1S/C19H26N4O3/c1-5-26-19(25)16-11-22-23(17-8-6-7-13(2)14(17)3)18(16)12-20-9-10-21-15(4)24/h6-8,11,20H,5,9-10,12H2,1-4H3,(H,21,24)
• InChIKey: JDYZOLRTMPRZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dimethylphenyl)-5-{[(2-acetamidoethyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dimethylphenyl)-5-{[(2-acetamidoethyl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 5-({[2-(acetylamino)ethyl]amino}methyl)-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.302403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3100463
• LogD (pH = 7.4): 1.75736
• Log P: 1.9464048
• 摩尔折射率: 101.7951 cm^3
• 极化性: 39.14185 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.34
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7