1-ethyl-5-(3-oxo-1,4-diazepan-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 436753
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c12c(nn(c1CCC(C2)N1CC(=O)NCCC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCNC(=O)C1)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c1-2-19-12-5-4-10(8-11(12)14(17-19)15(21)22)18-7-3-6-16-13(20)9-18/h10H,2-9H2,1H3,(H,16,20)(H,21,22)
• InChIKey: SRXNWLPNQURBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(3-oxo-1,4-diazepan-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-(3-oxo-1,4-diazepan-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-(3-oxo-1,4-diazepan-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9046311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5966322
• LogD (pH = 7.4): -2.8953676
• Log P: -2.5939877
• 摩尔折射率: 93.2041 cm^3
• 极化性: 30.841776 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.04
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3