N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 695992
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2n(ccn2)C)C2CC2)cc1)N
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H18N4O3S/c1-18-9-8-17-14(18)10-19(12-4-5-12)15(20)11-2-6-13(7-3-11)23(16,21)22/h2-3,6-9,12H,4-5,10H2,1H3,(H2,16,21,22)
• InChIKey: ZPIYMPRMMGPBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.940518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3027696
• LogD (pH = 7.4): 0.22692221
• Log P: 0.24567915
• 摩尔折射率: 86.09 cm^3
• 极化性: 33.300926 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.22
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5