1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 542147
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H22N4O3S/c1-21-15-5-3-2-4-14(15)16(20-21)17(22)19-11-10-12-6-8-13(9-7-12)25(18,23)24/h6-9H,2-5,10-11H2,1H3,(H,19,22)(H2,18,23,24)
• InChIKey: CUGSKQJXQLNIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6967751
• LogD (pH = 7.4): 1.6962086
• Log P: 1.6967856
• 摩尔折射率: 107.6037 cm^3
• 极化性: 36.817795 Å^3
• 极化表面积: 107.08 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: 2
• Log P: 0.42
• LOG S: -2.2
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5