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

• ChemBase编号: 332054
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C29H32N4O3/c1-20-10-6-8-14-23(20)29(17-27(35)33(28(29)36)18-21-11-4-3-5-12-21)16-26(34)32(2)19-25-22-13-7-9-15-24(22)30-31-25/h3-6,8,10-12,14H,7,9,13,15-19H2,1-2H3,(H,30,31)
• InChIKey: VIJQBRKUEAETPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.96

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.420819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7920048
• LogD (pH = 7.4): 3.7921154
• Log P: 3.7921169
• 摩尔折射率: 139.1759 cm^3
• 极化性: 52.89725 Å^3
• 极化表面积: 86.37 Å^2