N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 757416
• 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)NCc2c(n(nc2)C)C)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-14(10-19-20(12)2)9-18-17(23)13-4-3-5-16(8-13)26(24,25)21-7-6-15(22)11-21/h3-5,8,10,15,22H,6-7,9,11H2,1-2H3,(H,18,23)/t15-/m1/s1
• InChIKey: LIBXZXNGOXIMNL-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]benzamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.839813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28930026
• LogD (pH = 7.4): -0.28906372
• Log P: -0.28906056
• 摩尔折射率: 109.509 cm^3
• 极化性: 37.54039 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