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

• ChemBase编号: 420911
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(no1)c1ncccc1)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1onc(n1)c1ccccn1)C)C(=O)O
• InChI: InChI=1S/C19H22N6O3/c1-3-25-15-8-7-12(10-13(15)17(22-25)19(26)27)24(2)11-16-21-18(23-28-16)14-6-4-5-9-20-14/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,26,27)
• InChIKey: MZFWAMQSHKRHGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0001967
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.63341624
• LogD (pH = 7.4): -0.7188696
• Log P: -0.63490593
• 摩尔折射率: 124.9421 cm^3
• 极化性: 38.910748 Å^3
• 极化表面积: 110.17 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: 8
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.36
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 6