2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 352871
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1ccccc1
• InChI: InChI=1S/C25H32N4O4/c1-28(17-21-19-11-6-7-12-20(19)26-27-21)22(30)15-25(18-9-4-3-5-10-18)16-23(31)29(24(25)32)13-8-14-33-2/h3-5,9-10H,6-8,11-17H2,1-2H3,(H,26,27)
• InChIKey: BXHQQOQZOBYSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.420854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5670946
• LogD (pH = 7.4): 1.5672052
• Log P: 1.5672066
• 摩尔折射率: 125.431 cm^3
• 极化性: 47.782356 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.7
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 8