1-ethyl-5-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 597834
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(nc(cc1C)C)OC)C(=O)O
• Canonical SMILES: COc1nc(C)cc(c1CNC1CCc2c(C1)c(nn2CC)C(=O)O)C
• InChI: InChI=1S/C19H26N4O3/c1-5-23-16-7-6-13(9-14(16)17(22-23)19(24)25)20-10-15-11(2)8-12(3)21-18(15)26-4/h8,13,20H,5-7,9-10H2,1-4H3,(H,24,25)
• InChIKey: PNYRWJWHLMZONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2154043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.071640335
• LogD (pH = 7.4): 0.064189404
• Log P: 0.07273088
• 摩尔折射率: 111.0746 cm^3
• 极化性: 37.692467 Å^3
• 极化表面积: 89.27 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: 2
• Log P: 2.14
• LOG S: -3.64
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6