5-{[2-(N-methylmethanesulfonamido)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 719836
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCN(S(=O)(=O)C)C)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCN(S(=O)(=O)C)C)C(=O)O
• InChI: InChI=1S/C15H26N4O4S/c1-4-8-19-13-6-5-11(10-12(13)14(17-19)15(20)21)16-7-9-18(2)24(3,22)23/h11,16H,4-10H2,1-3H3,(H,20,21)
• InChIKey: GBIIWWYJWPAASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(N-methylmethanesulfonamido)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{[2-(N-methylmethanesulfonamido)ethyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-({2-[methyl(methylsulfonyl)amino]ethyl}amino)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0560942
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2529345
• LogD (pH = 7.4): -2.264546
• Log P: -2.2524104
• 摩尔折射率: 102.6248 cm^3
• 极化性: 35.70403 Å^3
• 极化表面积: 104.53 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: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.33
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7