2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 388985
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1[nH]c(=O)[nH]n1)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1n[nH]c(=O)[nH]1)C)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H25N5O4/c1-29(15-20-26-24(34)28-27-20)21(31)13-25(14-22(32)30(23(25)33)19-11-12-19)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3,(H2,26,27,28,34)
• InChIKey: NHFWPHUZEUPMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.410708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4815129
• LogD (pH = 7.4): 1.44475
• Log P: 1.482006
• 摩尔折射率: 123.1845 cm^3
• 极化性: 48.591152 Å^3
• 极化表面积: 111.18 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -5.6
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 7