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

• ChemBase编号: 818482
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nnc(o1)CC)C)CC)C(=O)O
• Canonical SMILES: CCc1nnc(o1)CN(C1CCc2c(C1)c(nn2CC)C(=O)O)C
• InChI: InChI=1S/C16H23N5O3/c1-4-13-17-18-14(24-13)9-20(3)10-6-7-12-11(8-10)15(16(22)23)19-21(12)5-2/h10H,4-9H2,1-3H3,(H,22,23)
• InChIKey: RSRTYOHBHPUZDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0050628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7825985
• LogD (pH = 7.4): -1.9883151
• Log P: -1.7824714
• 摩尔折射率: 101.437 cm^3
• 极化性: 33.163727 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: 1.12
• LOG S: -2.59
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6