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

• ChemBase编号: 313637
• 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)NCCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCn1cncc1)NC1CNCC1
• InChI: InChI=1S/C17H23N5O3S/c23-17(21-15-5-7-18-12-15)14-3-1-4-16(11-14)26(24,25)20-6-2-9-22-10-8-19-13-22/h1,3-4,8,10-11,13,15,18,20H,2,5-7,9,12H2,(H,21,23)
• InChIKey: RRPSXFFZEZMDCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.771161
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.335227
• LogD (pH = 7.4): -3.383577
• Log P: -1.3349495
• 摩尔折射率: 99.1846 cm^3
• 极化性: 38.573254 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -0.07
• LOG S: -3.2
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7