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

• ChemBase编号: 529905
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1[nH]ncc1)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1ccn[nH]1)C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C24H25N5O3/c1-17-5-3-4-6-20(17)24(13-21(30)28(2)16-19-9-12-26-27-19)14-22(31)29(23(24)32)15-18-7-10-25-11-8-18/h3-12H,13-16H2,1-2H3,(H,26,27)
• InChIKey: KQZDIYXWDPCFLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0870302
• LogD (pH = 7.4): 1.1950059
• Log P: 1.1966258
• 摩尔折射率: 119.905 cm^3
• 极化性: 45.530106 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: 1.18
• LOG S: -3.56
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7