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

• ChemBase编号: 382977
• 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(Cc1cn(nc1)C)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)C
• InChI: InChI=1S/C25H27N5O3/c1-18-7-4-5-9-21(18)25(11-22(31)28(2)15-20-14-27-29(3)16-20)12-23(32)30(24(25)33)17-19-8-6-10-26-13-19/h4-10,13-14,16H,11-12,15,17H2,1-3H3
• InChIKey: PEEDIVWNGODSQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.328442
• LogD (pH = 7.4): 1.3992977
• Log P: 1.4003007
• 摩尔折射率: 135.2435 cm^3
• 极化性: 47.28832 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.09
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 7