N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 476592
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c(c1)C)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C25H27N5O3/c1-17-6-4-5-7-21(17)25(13-22(31)29(3)16-20-12-18(2)27-28-20)14-23(32)30(24(25)33)15-19-8-10-26-11-9-19/h4-12H,13-16H2,1-3H3,(H,27,28)
• InChIKey: IAJUJKNWIMQAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.482882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4480442
• LogD (pH = 7.4): 1.5560389
• Log P: 1.5576578
• 摩尔折射率: 124.655 cm^3
• 极化性: 47.290737 Å^3
• 极化表面积: 99.26 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: 1
• Log P: 1.45
• LOG S: -4.13
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7