5-(2,2-dimethylmorpholin-4-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 763528
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c12c(nn(c1CCC(C2)N1CC(OCC1)(C)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCOC(C1)(C)C)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-4-7-20-14-6-5-12(10-13(14)15(18-20)16(21)22)19-8-9-23-17(2,3)11-19/h12H,4-11H2,1-3H3,(H,21,22)
• InChIKey: QAJYWQRESXWCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethylmorpholin-4-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(2,2-dimethylmorpholin-4-yl)-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(2,2-dimethylmorpholin-4-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9043832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38504255
• LogD (pH = 7.4): -0.56506103
• Log P: -0.38484636
• 摩尔折射率: 100.1597 cm^3
• 极化性: 33.965023 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: 1.76
• LOG S: -3.05
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4