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

• ChemBase编号: 489868
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCN1C(=O)NCC1)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCN1CCNC1=O)C(=O)O
• InChI: InChI=1S/C16H25N5O3/c1-2-7-21-13-4-3-11(10-12(13)14(19-21)15(22)23)17-5-8-20-9-6-18-16(20)24/h11,17H,2-10H2,1H3,(H,18,24)(H,22,23)
• InChIKey: BCAZTNUYLWCYIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0453186
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.029386
• LogD (pH = 7.4): -2.0324996
• Log P: -2.0286431
• 摩尔折射率: 100.6282 cm^3
• 极化性: 33.827717 Å^3
• 极化表面积: 99.49 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: 5
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.25
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 7