3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

• ChemBase编号: 706179
• 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)NCCc2n(ncc2)C)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1ccnn1C
• InChI: InChI=1S/C17H22N4O4S/c1-20-14(6-9-19-20)5-8-18-17(23)13-3-2-4-16(11-13)26(24,25)21-10-7-15(22)12-21/h2-4,6,9,11,15,22H,5,7-8,10,12H2,1H3,(H,18,23)/t15-/m1/s1
• InChIKey: CXSQCLPWUGGDRX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide
• IUPAC传统名: 3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
• 别名: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.940762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5087797
• LogD (pH = 7.4): -0.50866264
• Log P: -0.50866103
• 摩尔折射率: 109.1022 cm^3
• 极化性: 37.617714 Å^3
• 极化表面积: 104.53 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: 2
• Log P: -0.65
• LOG S: -2.71
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5