methyl (2S,4R)-4-(4-chloro-1-ethyl-1H-pyrazole-5-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 863640
• 分子式: C13H19ClN4O3
• 平均质量: 314.76796
• 单一同位素质量: 314.11456817
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)OC)n(ncc1Cl)CC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1c(Cl)cnn1CC
• InChI: InChI=1S/C13H19ClN4O3/c1-4-18-11(9(14)6-15-18)12(19)16-8-5-10(13(20)21-3)17(2)7-8/h6,8,10H,4-5,7H2,1-3H3,(H,16,19)/t8-,10+/m1/s1
• InChIKey: OHIJALUZYNGZDW-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(4-chloro-1-ethyl-1H-pyrazole-5-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(4-chloro-2-ethylpyrazole-3-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.405736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22349213
• LogD (pH = 7.4): 0.151298
• Log P: 0.15895602
• 摩尔折射率: 89.5521 cm^3
• 极化性: 30.080667 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.8
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5