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

• ChemBase编号: 760148
• 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)c1ccccc1)CCc1ncccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1)C
• InChI: InChI=1S/C27H31N5O3/c1-3-9-22-16-23(30-29-22)19-31(2)24(33)17-27(20-10-5-4-6-11-20)18-25(34)32(26(27)35)15-13-21-12-7-8-14-28-21/h4-8,10-12,14,16H,3,9,13,15,17-19H2,1-2H3,(H,29,30)
• InChIKey: WVJZFRCMPTZCJH-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-propyl-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-propyl-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-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.400023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2857392
• LogD (pH = 7.4): 2.3292265
• Log P: 2.3298123
• 摩尔折射率: 132.916 cm^3
• 极化性: 51.047153 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.78
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 8