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

• ChemBase编号: 421351
• 分子式: C25H31FN4O4
• 平均质量: 470.5364432
• 单一同位素质量: 470.23293371
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1ccccc1F
• InChI: InChI=1S/C25H31FN4O4/c1-29(16-21-17-8-4-3-5-11-20(17)27-28-21)22(31)14-25(18-9-6-7-10-19(18)26)15-23(32)30(24(25)33)12-13-34-2/h6-7,9-10H,3-5,8,11-16H2,1-2H3,(H,27,28)
• InChIKey: NSJAEXBLNXQWAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-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: 15.42094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0944054
• LogD (pH = 7.4): 2.094516
• Log P: 2.0945175
• 摩尔折射率: 125.383 cm^3
• 极化性: 47.49359 Å^3
• 极化表面积: 95.6 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: 2.32
• LOG S: -4.74
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 7