5-(morpholin-4-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 632635
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c12c(nn(c1CCC(C2)N1CCOCC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C15H23N3O3/c1-2-5-18-13-4-3-11(17-6-8-21-9-7-17)10-12(13)14(16-18)15(19)20/h11H,2-10H2,1H3,(H,19,20)
• InChIKey: YGZSVMUGGZOYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(morpholin-4-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-morpholin-4-yl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9036772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.064396
• LogD (pH = 7.4): -1.4907092
• Log P: -1.0572492
• 摩尔折射率: 91.1027 cm^3
• 极化性: 30.297306 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.96
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4