5-{[1-(ethoxycarbonyl)cyclobutyl]amino}-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 705553
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(c2c(n(n1)CC)CCC(NC1(C(=O)OCC)CCC1)C2)C(=O)O
• Canonical SMILES: CCOC(=O)C1(CCC1)NC1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C17H25N3O4/c1-3-20-13-7-6-11(10-12(13)14(19-20)15(21)22)18-17(8-5-9-17)16(23)24-4-2/h11,18H,3-10H2,1-2H3,(H,21,22)
• InChIKey: XGUNIUFPVFAPLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0476832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37701094
• LogD (pH = 7.4): -1.1330181
• Log P: -0.3470618
• 摩尔折射率: 99.6638 cm^3
• 极化性: 34.07789 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.71
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7