4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]benzamide

• ChemBase编号: 411114
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2ccc(Cn3nc(cc3C)C)cc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H21N3O4S/c1-11-7-12(2)20(19-11)8-13-3-5-14(6-4-13)17(22)18-15-9-25(23,24)10-16(15)21/h3-7,15-16,21H,8-10H2,1-2H3,(H,18,22)/t15-,16-/m1/s1
• InChIKey: TWRKPOZZNWOZAY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.68631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38215238
• LogD (pH = 7.4): -0.37941942
• Log P: -0.37938422
• 摩尔折射率: 104.5248 cm^3
• 极化性: 36.346153 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.85
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4