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

• ChemBase编号: 599893
• 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)NCc2n(nc(c2)C)C)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-8-14(20(2)19-12)10-18-17(23)13-4-3-5-16(9-13)26(24,25)21-7-6-15(22)11-21/h3-5,8-9,15,22H,6-7,10-11H2,1-2H3,(H,18,23)/t15-/m1/s1
• InChIKey: IJPIJIMVMARELN-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4380985
• LogD (pH = 7.4): -0.4372614
• Log P: -0.4372506
• 摩尔折射率: 108.8283 cm^3
• 极化性: 37.539623 Å^3
• 极化表面积: 104.53 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: -0.12
• LOG S: -3.17
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4