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

• ChemBase编号: 842571
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c12c(nn(c1CCC(C2)N1CCN(c2nc(cc(n2)C)C)CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)c1nc(C)cc(n1)C)C(=O)O
• InChI: InChI=1S/C20H28N6O2/c1-4-26-17-6-5-15(12-16(17)18(23-26)19(27)28)24-7-9-25(10-8-24)20-21-13(2)11-14(3)22-20/h11,15H,4-10,12H2,1-3H3,(H,27,28)
• InChIKey: IZAIXIVLEOHDSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8878026
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6402671
• LogD (pH = 7.4): -0.7911749
• Log P: -0.63865113
• 摩尔折射率: 119.8461 cm^3
• 极化性: 40.22555 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.06
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4