2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 477467
• 分子式: C25H32ClN5O3
• 平均质量: 486.00628
• 单一同位素质量: 485.21936759
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1ccccc1Cl)C
• InChI: InChI=1S/C25H32ClN5O3/c1-29(2)12-13-31-23(33)15-25(24(31)34,18-9-5-6-10-19(18)26)14-22(32)30(3)16-21-17-8-4-7-11-20(17)27-28-21/h5-6,9-10H,4,7-8,11-16H2,1-3H3,(H,27,28)
• InChIKey: CVKDKRHTMHLRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.420813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7185746
• LogD (pH = 7.4): 1.0283921
• Log P: 2.1769116
• 摩尔折射率: 132.346 cm^3
• 极化性: 50.495144 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.97
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 7