3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 418276
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1cc(C(=O)N(CCn2nccc2)C)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C17H22N4O4S/c1-19(10-11-20-8-3-7-18-20)17(23)14-4-2-5-16(12-14)26(24,25)21-9-6-15(22)13-21/h2-5,7-8,12,15,22H,6,9-11,13H2,1H3/t15-/m1/s1
• InChIKey: HXWVDDPHWQMZMV-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]-N-methyl-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.794007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18783076
• LogD (pH = 7.4): -0.18769976
• Log P: -0.18769807
• 摩尔折射率: 108.7324 cm^3
• 极化性: 37.6956 Å^3
• 极化表面积: 95.74 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: -0.78
• LOG S: -2.6
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5