3-{[3-(1H-imidazol-2-yl)propyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 633331
• 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)NCCCc1ncc[nH]1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCc1ncc[nH]1)NC1CNCC1
• InChI: InChI=1S/C17H23N5O3S/c23-17(22-14-6-8-18-12-14)13-3-1-4-15(11-13)26(24,25)21-7-2-5-16-19-9-10-20-16/h1,3-4,9-11,14,18,21H,2,5-8,12H2,(H,19,20)(H,22,23)
• InChIKey: MPDPQEDMDOKMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(1H-imidazol-2-yl)propyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-{[3-(1H-imidazol-2-yl)propyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-({[3-(1H-imidazol-2-yl)propyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.770846
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.366351
• LogD (pH = 7.4): -3.130257
• Log P: -1.0973418
• 摩尔折射率: 98.7275 cm^3
• 极化性: 38.573208 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.23
• LOG S: -3.07
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 7