ethyl 4-[({[2-(dimethylamino)pyridin-3-yl]methyl}amino)methyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 344490
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c(c[nH]n1)CNCc1c(nccc1)N(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CNCc1cccnc1N(C)C
• InChI: InChI=1S/C15H21N5O2/c1-4-22-15(21)13-12(10-18-19-13)9-16-8-11-6-5-7-17-14(11)20(2)3/h5-7,10,16H,4,8-9H2,1-3H3,(H,18,19)
• InChIKey: OONWZQSQXSLECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({[2-(dimethylamino)pyridin-3-yl]methyl}amino)methyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[({[2-(dimethylamino)pyridin-3-yl]methyl}amino)methyl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[({[2-(dimethylamino)-3-pyridinyl]methyl}amino)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.968089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06167106
• LogD (pH = 7.4): 1.4125167
• Log P: 1.591216
• 摩尔折射率: 86.5931 cm^3
• 极化性: 32.145767 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -3.22
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5