3-{[2-(pyrazin-2-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 397515
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCCc1nccnc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1cnccn1)NC1CNCC1
• InChI: InChI=1S/C17H21N5O3S/c23-17(22-15-4-6-18-12-15)13-2-1-3-16(10-13)26(24,25)21-7-5-14-11-19-8-9-20-14/h1-3,8-11,15,18,21H,4-7,12H2,(H,22,23)
• InChIKey: MLZPTDZQEXVFEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyrazin-2-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-{[2-(pyrazin-2-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-{[(2-pyrazin-2-ylethyl)amino]sulfonyl}-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.769989
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.161663
• LogD (pH = 7.4): -3.674035
• Log P: -1.694302
• 摩尔折射率: 96.8547 cm^3
• 极化性: 38.1252 Å^3
• 极化表面积: 113.08 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: 6
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.84
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6