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

• ChemBase编号: 393259
• 分子式: C28H35FN4O3
• 平均质量: 494.6009032
• 单一同位素质量: 494.26931922
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C28H35FN4O3/c1-32(18-24-20-12-6-3-7-15-23(20)30-31-24)25(34)16-28(21-13-8-9-14-22(21)29)17-26(35)33(27(28)36)19-10-4-2-5-11-19/h8-9,13-14,19H,2-7,10-12,15-18H2,1H3,(H,30,31)
• InChIKey: HFBHKGFJTWIUGO-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-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: 2-[1-cyclohexyl-3-(2-fluorophenyl)-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: 15.420932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9406514
• LogD (pH = 7.4): 3.940762
• Log P: 3.9407635
• 摩尔折射率: 135.3537 cm^3
• 极化性: 51.552338 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.49
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 6