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

• ChemBase编号: 819414
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c12c(nn(c1CCC(C2)N(CCN(C)C)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(CCN(C)C)C)C(=O)O
• InChI: InChI=1S/C16H28N4O2/c1-5-8-20-14-7-6-12(19(4)10-9-18(2)3)11-13(14)15(17-20)16(21)22/h12H,5-11H2,1-4H3,(H,21,22)
• InChIKey: MEMYFXDJQCSBNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.993337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1568713
• LogD (pH = 7.4): -0.85822594
• Log P: -0.862348
• 摩尔折射率: 100.0473 cm^3
• 极化性: 33.666294 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.82
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7