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

• ChemBase编号: 834206
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCc1ccc(cc1)O)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCc1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-2-11-22-17-8-5-14(12-16(17)18(21-22)19(24)25)20-10-9-13-3-6-15(23)7-4-13/h3-4,6-7,14,20,23H,2,5,8-12H2,1H3,(H,24,25)
• InChIKey: HKMIYSHGMKLLLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0437334
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7160121
• LogD (pH = 7.4): 0.71592814
• Log P: 0.71683604
• 摩尔折射率: 108.082 cm^3
• 极化性: 36.73854 Å^3
• 极化表面积: 87.38 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: 3
• Log P: 1.97
• LOG S: -2.81
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 7