5-[3-(3-methylphenoxy)azetidin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 762404
• 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)Oc1cc(ccc1)C)C2)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CC(C1)Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-3-9-24-19-8-7-15(11-18(19)20(22-24)21(25)26)23-12-17(13-23)27-16-6-4-5-14(2)10-16/h4-6,10,15,17H,3,7-9,11-13H2,1-2H3,(H,25,26)
• InChIKey: PNOHVFGTBYQBFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9322755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1958042
• LogD (pH = 7.4): 0.8064778
• Log P: 1.2012267
• 摩尔折射率: 115.3228 cm^3
• 极化性: 39.76431 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: 3.13
• LOG S: -4.57
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6