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

• ChemBase编号: 703649
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1ccc(cc1)O)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C18H23N3O3/c1-2-9-21-16-8-5-13(10-15(16)17(20-21)18(23)24)19-11-12-3-6-14(22)7-4-12/h3-4,6-7,13,19,22H,2,5,8-11H2,1H3,(H,23,24)
• InChIKey: CJWOEYSYQMYUBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0457733
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.42728332
• LogD (pH = 7.4): 0.4203573
• Log P: 0.42792082
• 摩尔折射率: 103.327 cm^3
• 极化性: 34.974266 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.91
• LOG S: -2.65
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6