2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 440445
• 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)c1ccccc1)CCc1ncccc1
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1)C
• InChI: InChI=1S/C25H27N5O3/c1-18-14-21(28-27-18)17-29(2)22(31)15-25(19-8-4-3-5-9-19)16-23(32)30(24(25)33)13-11-20-10-6-7-12-26-20/h3-10,12,14H,11,13,15-17H2,1-2H3,(H,27,28)
• InChIKey: IHPJPHCGSSOVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.482885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3186258
• LogD (pH = 7.4): 1.3621352
• Log P: 1.3627211
• 摩尔折射率: 123.791 cm^3
• 极化性: 47.369473 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.99
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 8