methyl 2-[3-oxo-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-2-yl]acetate

• ChemBase编号: 383256
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC(=O)OC)n[nH]c2c1CCCC2
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H20N4O4/c1-23-12(20)8-11-14(21)16-6-7-19(11)15(22)13-9-4-2-3-5-10(9)17-18-13/h11H,2-8H2,1H3,(H,16,21)(H,17,18)
• InChIKey: MZUUSDJXONEPOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-oxo-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[3-oxo-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-2-yl]acetate
• 别名: methyl [3-oxo-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperazin-2-yl]acetate

理论计算性质

JChem

• Acid pKa: 13.465214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.026345192
• LogD (pH = 7.4): -0.026341757
• Log P: -0.026341366
• 摩尔折射率: 81.8918 cm^3
• 极化性: 30.740103 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.77
• LOG S: -1.33
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4