5-[4-(ethoxycarbonyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 527458
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)OCC)CC1)CC=C)C(=O)O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCc2c(C1)c(nn2CC=C)C(=O)O
• InChI: InChI=1S/C18H26N4O4/c1-3-7-22-15-6-5-13(12-14(15)16(19-22)17(23)24)20-8-10-21(11-9-20)18(25)26-4-2/h3,13H,1,4-12H2,2H3,(H,23,24)
• InChIKey: BJCCZLRFDDWLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(ethoxycarbonyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[4-(ethoxycarbonyl)piperazin-1-yl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-[4-(ethoxycarbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9224334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9434724
• LogD (pH = 7.4): -1.3737067
• Log P: -0.9362242
• 摩尔折射率: 108.6118 cm^3
• 极化性: 36.89235 Å^3
• 极化表面积: 87.9 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.76
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6