3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 589173
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)NC1CNCC1
• InChI: InChI=1S/C17H23N5O3S/c1-22-15(6-9-19-22)7-10-20-26(24,25)16-4-2-3-13(11-16)17(23)21-14-5-8-18-12-14/h2-4,6,9,11,14,18,20H,5,7-8,10,12H2,1H3,(H,21,23)
• InChIKey: VWUBIMKVPRBEDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.77001
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6370964
• LogD (pH = 7.4): -3.1493592
• Log P: -1.1696135
• 摩尔折射率: 110.6376 cm^3
• 极化性: 38.488503 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.03
• LOG S: -3.24
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6