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

• ChemBase编号: 851069
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: S(=O)(=O)(c1cn(nc1)CC)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C18H22N4O2S/c1-2-22-12-14(11-19-22)25(23,24)20-10-13-7-8-18-16(9-13)15-5-3-4-6-17(15)21-18/h7-9,11-12,20-21H,2-6,10H2,1H3
• InChIKey: LVWZXDCTFKDNKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.130019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.627111
• LogD (pH = 7.4): 2.6201127
• Log P: 2.6272037
• 摩尔折射率: 109.9774 cm^3
• 极化性: 39.130703 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.58
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4