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

• ChemBase编号: 745690
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CCCc1nccn1C)C)NC1CC1
• InChI: InChI=1S/C18H24N4O3S/c1-21-12-10-19-17(21)7-4-11-22(2)26(24,25)16-6-3-5-14(13-16)18(23)20-15-8-9-15/h3,5-6,10,12-13,15H,4,7-9,11H2,1-2H3,(H,20,23)
• InChIKey: JNZRAPMXZJDVEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.11413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26147285
• LogD (pH = 7.4): 0.95647883
• Log P: 0.99502915
• 摩尔折射率: 100.4411 cm^3
• 极化性: 38.79891 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 1.08
• LOG S: -2.87
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7