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

• ChemBase编号: 434142
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c(c1)CCC)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C)C
• InChI: InChI=1S/C27H31N5O3/c1-4-7-21-14-22(30-29-21)18-31(3)24(33)15-27(23-9-6-5-8-19(23)2)16-25(34)32(26(27)35)17-20-10-12-28-13-11-20/h5-6,8-14H,4,7,15-18H2,1-3H3,(H,29,30)
• InChIKey: LSIZDTAVQMGXSK-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-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.400021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4151576
• LogD (pH = 7.4): 2.5231302
• Log P: 2.524749
• 摩尔折射率: 133.78 cm^3
• 极化性: 50.968056 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.53
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7