ethyl 4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 784220
• 分子式: C13H21N3O5S
• 平均质量: 331.38794
• 单一同位素质量: 331.12019179
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1c(n[nH]c1)C(=O)OCC)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C13H21N3O5S/c1-3-16(10-7-22(19,20)8-11(10)17)6-9-5-14-15-12(9)13(18)21-4-2/h5,10-11,17H,3-4,6-8H2,1-2H3,(H,14,15)/t10-,11-/m0/s1
• InChIKey: GDNHDLLTGMQNPD-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-({ethyl[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]amino}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.934134
• LogD (pH = 7.4): -0.7917867
• Log P: -0.7884413
• 摩尔折射率: 80.6731 cm^3
• 极化性: 32.0272 Å^3
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.33
• LOG S: -0.89
• 极化表面积: 112.59 Å^2
• 可自由旋转的化学键: 7