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

• ChemBase编号: 791129
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1oc(C(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-3-21-13-6-4-10(8-12(13)15(20-21)17(23)24)19-9-11-5-7-14(25-11)16(22)18-2/h5,7,10,19H,3-4,6,8-9H2,1-2H3,(H,18,22)(H,23,24)
• InChIKey: HRRFFWYYHWAFJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0554404
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7366548
• LogD (pH = 7.4): -1.8012629
• Log P: -1.7377578
• 摩尔折射率: 103.0656 cm^3
• 极化性: 34.163563 Å^3
• 极化表面积: 109.39 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: 6
• 质子供体: 3
• Log P: 0.02
• LOG S: -3.05
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 6