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

• ChemBase编号: 698809
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c12c(nn(c1CCC(N1CC(=O)N(CC1)CCCC)C2)CC)C(=O)O
• Canonical SMILES: CCCCN1CCN(CC1=O)C1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-3-5-8-20-9-10-21(12-16(20)23)13-6-7-15-14(11-13)17(18(24)25)19-22(15)4-2/h13H,3-12H2,1-2H3,(H,24,25)
• InChIKey: LDMBQPPRCCNDFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9185007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0532291
• LogD (pH = 7.4): -1.6966075
• Log P: -1.0262898
• 摩尔折射率: 107.109 cm^3
• 极化性: 36.336964 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.96
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6