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

• ChemBase编号: 580682
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c12c(nn(c1CCC(N1CC(N3CCCCC3)C1)C2)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CC(C1)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H30N4O2/c1-2-8-23-17-7-6-14(11-16(17)18(20-23)19(24)25)22-12-15(13-22)21-9-4-3-5-10-21/h14-15H,2-13H2,1H3,(H,24,25)
• InChIKey: CCTMHPWMRSRDAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2735238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11310531
• LogD (pH = 7.4): -0.13264735
• Log P: -0.11216982
• 摩尔折射率: 109.8905 cm^3
• 极化性: 37.73411 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5