3-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 707542
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1n(nc(c1)C)C)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1)C
• InChI: InChI=1S/C17H23N5O3S/c1-12-8-15(22(2)21-12)11-19-26(24,25)16-5-3-4-13(9-16)17(23)20-14-6-7-18-10-14/h3-5,8-9,14,18-19H,6-7,10-11H2,1-2H3,(H,20,23)
• InChIKey: UGBXIIPOQSNFGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.756361
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5663066
• LogD (pH = 7.4): -3.0753434
• Log P: -1.1029289
• 摩尔折射率: 110.3637 cm^3
• 极化性: 38.40943 Å^3
• 极化表面积: 105.12 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: 3
• Log P: 0.01
• LOG S: -3.27
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5