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

• ChemBase编号: 381608
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc(on1)C1CCCC1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1noc(n1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-2-23-14-8-7-12(9-13(14)16(21-23)18(24)25)19-10-15-20-17(26-22-15)11-5-3-4-6-11/h11-12,19H,2-10H2,1H3,(H,24,25)
• InChIKey: ABRGCVUKVOACHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.058288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.20479058
• LogD (pH = 7.4): -0.55026567
• Log P: -0.20198862
• 摩尔折射率: 107.9908 cm^3
• 极化性: 36.10853 Å^3
• 极化表面积: 106.07 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: 2
• Log P: 1.39
• LOG S: -3.01
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 6