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

• ChemBase编号: 842585
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCCn1cncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cncc1)NC1CNCC1
• InChI: InChI=1S/C16H21N5O3S/c22-16(20-14-4-5-17-11-14)13-2-1-3-15(10-13)25(23,24)19-7-9-21-8-6-18-12-21/h1-3,6,8,10,12,14,17,19H,4-5,7,9,11H2,(H,20,22)
• InChIKey: LQNPKHDCPABESA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7674465
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3940177
• LogD (pH = 7.4): -3.4415236
• Log P: -1.3961915
• 摩尔折射率: 94.3192 cm^3
• 极化性: 36.740356 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: -0.29
• LOG S: -2.91
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6