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

• ChemBase编号: 708104
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(no1)C1CC1)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1onc(n1)C1CC1)C)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-3-22-13-7-6-11(8-12(13)15(19-22)17(23)24)21(2)9-14-18-16(20-25-14)10-4-5-10/h10-11H,3-9H2,1-2H3,(H,23,24)
• InChIKey: ZEHBJOXAPSQJDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0055065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9045604
• LogD (pH = 7.4): -1.110664
• Log P: -0.904203
• 摩尔折射率: 104.0835 cm^3
• 极化性: 34.27943 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: 0.57
• LOG S: -2.21
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6