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

• ChemBase编号: 774355
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCN(S(=O)(=O)C)C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCN(S(=O)(=O)C)C)C(=O)O
• InChI: InChI=1S/C15H24N4O4S/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/h4,11,16H,1,5-10H2,2-3H3,(H,20,21)
• InChIKey: HAIHKEKKLUUOEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0555253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4010131
• LogD (pH = 7.4): -2.4126835
• Log P: -2.400492
• 摩尔折射率: 102.5149 cm^3
• 极化性: 35.530952 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: 0.36
• LOG S: -2.11
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7