ethyl 4-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 699270
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN(Cc1occc1)C(C(C)C)C
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C17H25N3O3/c1-5-22-17(21)16-14(9-18-19-16)10-20(13(4)12(2)3)11-15-7-6-8-23-15/h6-9,12-13H,5,10-11H2,1-4H3,(H,18,19)
• InChIKey: OCZRFCZBMPPHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[(1,2-dimethylpropyl)(2-furylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.966947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1491256
• LogD (pH = 7.4): 2.8130903
• Log P: 3.2105598
• 摩尔折射率: 89.8565 cm^3
• 极化性: 34.291874 Å^3
• 极化表面积: 71.36 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.67
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 9