3-{[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide

• ChemBase编号: 468645
• 分子式: C17H21FN4O3S
• 平均质量: 380.4370432
• 单一同位素质量: 380.13183977
• SMILES: S(=O)(=O)(NC(c1n(ccn1)C)C1CC1)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H21FN4O3S/c1-22-10-9-19-16(22)15(12-5-6-12)21-26(24,25)14-4-2-3-13(11-14)17(23)20-8-7-18/h2-4,9-12,15,21H,5-8H2,1H3,(H,20,23)
• InChIKey: RJTGJUQRDLHEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• IUPAC传统名: 3-{[cyclopropyl(1-methylimidazol-2-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• 别名: 3-({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}sulfonyl)-N-(2-fluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.491689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.476349
• LogD (pH = 7.4): 0.9507067
• Log P: 0.97363794
• 摩尔折射率: 95.1663 cm^3
• 极化性: 36.729786 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.71
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7