1-ethyl-5-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 514766
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nn(c1CCC(N1CC(C1)OCc1c(C)cccc1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CC(C1)OCc1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-3-24-19-9-8-16(10-18(19)20(22-24)21(25)26)23-11-17(12-23)27-13-15-7-5-4-6-14(15)2/h4-7,16-17H,3,8-13H2,1-2H3,(H,25,26)
• InChIKey: QVVNYIYIBSDKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9276156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71358573
• LogD (pH = 7.4): 0.26375294
• Log P: 0.7217997
• 摩尔折射率: 115.9027 cm^3
• 极化性: 39.775085 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.87
• LOG S: -4.34
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6