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

• ChemBase编号: 328139
• 分子式: C23H27ClN4O3
• 平均质量: 442.93848
• 单一同位素质量: 442.17716842
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C23H27ClN4O3/c1-27(14-19-15-8-4-3-5-11-18(15)25-26-19)20(29)12-23(13-21(30)28(2)22(23)31)16-9-6-7-10-17(16)24/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H,25,26)
• InChIKey: PKAZAZISHQYFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-methyl-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: 15.421013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6027236
• LogD (pH = 7.4): 2.6028342
• Log P: 2.6028357
• 摩尔折射率: 118.9279 cm^3
• 极化性: 45.29638 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.58
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5