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

• ChemBase编号: 668380
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1noc(c1)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1noc(c1)C)C(=O)O)C
• InChI: InChI=1S/C17H24N4O3/c1-10(2)9-21-15-5-4-12(7-14(15)16(19-21)17(22)23)18-8-13-6-11(3)24-20-13/h6,10,12,18H,4-5,7-9H2,1-3H3,(H,22,23)
• InChIKey: KYNMGVQWNAMDBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.056086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25814223
• LogD (pH = 7.4): -0.3234486
• Log P: -0.25926703
• 摩尔折射率: 101.8872 cm^3
• 极化性: 33.99936 Å^3
• 极化表面积: 93.18 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: 1.32
• LOG S: -2.75
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6