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

• ChemBase编号: 478415
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(no1)C)C)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1onc(n1)C)C)C(=O)O)C
• InChI: InChI=1S/C17H25N5O3/c1-10(2)8-22-14-6-5-12(7-13(14)16(19-22)17(23)24)21(4)9-15-18-11(3)20-25-15/h10,12H,5-9H2,1-4H3,(H,23,24)
• InChIKey: UHLUMFXOJRZFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-isobutyl-5-{methyl[(3-methyl-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: 3.0053544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.74596
• LogD (pH = 7.4): -0.94916517
• Log P: -0.74565935
• 摩尔折射率: 105.6799 cm^3
• 极化性: 34.992416 Å^3
• 极化表面积: 97.28 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: 7
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.99
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6