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

• ChemBase编号: 601636
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(c(c(cn1)C)OC)C)C)CC)C(=O)O
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C1CCc2c(C1)c(nn2CC)C(=O)O)C
• InChI: InChI=1S/C20H28N4O3/c1-6-24-17-8-7-14(9-15(17)18(22-24)20(25)26)23(4)11-16-13(3)19(27-5)12(2)10-21-16/h10,14H,6-9,11H2,1-5H3,(H,25,26)
• InChIKey: RUSZEHXPSZRMJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9856725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14324704
• LogD (pH = 7.4): 0.110541604
• Log P: 0.160048
• 摩尔折射率: 115.9833 cm^3
• 极化性: 39.526417 Å^3
• 极化表面积: 80.48 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: 2.48
• LOG S: -4.03
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6