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

• ChemBase编号: 638925
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)OCC)CC1)CC(C)C)C(=O)O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCc2c(C1)c(nn2CC(C)C)C(=O)O
• InChI: InChI=1S/C19H30N4O4/c1-4-27-19(26)22-9-7-21(8-10-22)14-5-6-16-15(11-14)17(18(24)25)20-23(16)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,24,25)
• InChIKey: VHLIUJKKNUHLOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9229832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43051073
• LogD (pH = 7.4): -0.85969955
• Log P: -0.42331576
• 摩尔折射率: 113.1933 cm^3
• 极化性: 38.89473 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: 1.65
• LOG S: -3.37
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6