2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylacetamide

• ChemBase编号: 340825
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C30H34N4O3/c1-21-11-9-10-15-24(21)30(18-28(36)34(29(30)37)19-22-12-5-3-6-13-22)17-27(35)33(2)20-26-23-14-7-4-8-16-25(23)31-32-26/h3,5-6,9-13,15H,4,7-8,14,16-20H2,1-2H3,(H,31,32)
• InChIKey: WFCAADXCIXJWBA-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-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylacetamide
• IUPAC传统名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylacetamide
• 别名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.420991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2365737
• LogD (pH = 7.4): 4.2366843
• Log P: 4.2366858
• 摩尔折射率: 143.7769 cm^3
• 极化性: 54.738342 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.01
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 7