1-ethyl-5-(ethylamino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 793409
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC)C(=O)O
• Canonical SMILES: CCNC1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C12H19N3O2/c1-3-13-8-5-6-10-9(7-8)11(12(16)17)14-15(10)4-2/h8,13H,3-7H2,1-2H3,(H,16,17)
• InChIKey: JARDHBOGJURWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(ethylamino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-(ethylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-(ethylamino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.036504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1592406
• LogD (pH = 7.4): -1.1587529
• Log P: -1.1583284
• 摩尔折射率: 76.9581 cm^3
• 极化性: 24.79135 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.51
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4