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

• ChemBase编号: 695351
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c12c(nn(c1CCC(N1CC(n3nccc3)C1)C2)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CC(C1)n1cccn1)C(=O)O
• InChI: InChI=1S/C17H23N5O2/c1-2-7-22-15-5-4-12(9-14(15)16(19-22)17(23)24)20-10-13(11-20)21-8-3-6-18-21/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3,(H,23,24)
• InChIKey: AAHAVXRZCIXHNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.937466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7461615
• LogD (pH = 7.4): -0.92112887
• Log P: -0.74621284
• 摩尔折射率: 112.7218 cm^3
• 极化性: 34.079403 Å^3
• 极化表面积: 76.18 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: 1.04
• LOG S: -2.49
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5