benzyl 3-[1-(propan-2-yl)-1H-pyrazole-4-amido]pyrrolidine-1-carboxylate

• ChemBase编号: 333027
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1CN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)NC(=O)c1cnn(c1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-14(2)23-11-16(10-20-23)18(24)21-17-8-9-22(12-17)19(25)26-13-15-6-4-3-5-7-15/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3,(H,21,24)
• InChIKey: WRJYKDOKPAXMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-[1-(propan-2-yl)-1H-pyrazole-4-amido]pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 3-(1-isopropylpyrazole-4-amido)pyrrolidine-1-carboxylate
• 别名: benzyl 3-{[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]amino}pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.503287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.786298
• LogD (pH = 7.4): 1.7863097
• Log P: 1.7863102
• 摩尔折射率: 109.197 cm^3
• 极化性: 37.255444 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6