1,2-dimethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1H-imidazole-4-sulfonamide

• ChemBase编号: 677666
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(S(=O)(=O)NCc2cc3c4c([nH]c3cc2)CCCC4)nc(n(c1)C)C
• Canonical SMILES: Cn1cc(nc1C)S(=O)(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C18H22N4O2S/c1-12-20-18(11-22(12)2)25(23,24)19-10-13-7-8-17-15(9-13)14-5-3-4-6-16(14)21-17/h7-9,11,19,21H,3-6,10H2,1-2H3
• InChIKey: AKHSGYJLKIVNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1H-imidazole-4-sulfonamide
• IUPAC传统名: 1,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)imidazole-4-sulfonamide
• 别名: 1,2-dimethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.761683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6612492
• LogD (pH = 7.4): 2.6482863
• Log P: 2.665264
• 摩尔折射率: 98.9311 cm^3
• 极化性: 39.06375 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.53
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3