N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 502980
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C29H32N4O3/c1-32(19-25-23-11-7-4-8-12-24(23)30-31-25)26(34)17-29(18-27(35)33(2)28(29)36)22-15-13-21(14-16-22)20-9-5-3-6-10-20/h3,5-6,9-10,13-16H,4,7-8,11-12,17-19H2,1-2H3,(H,30,31)
• InChIKey: ZIQINUMRVQCHEG-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}-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetamide
• 别名: 2-[3-(4-biphenylyl)-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: 15.421044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6459043
• LogD (pH = 7.4): 3.646015
• Log P: 3.6460164
• 摩尔折射率: 139.2593 cm^3
• 极化性: 54.326096 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: 3.88
• LOG S: -5.97
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 6