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

• ChemBase编号: 357729
• 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(CCn1nc(cc1C)C)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(CCn1nc(cc1C)C)C)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C27H31N5O3/c1-19-8-5-6-10-23(19)27(15-24(33)30(4)12-13-32-21(3)14-20(2)29-32)16-25(34)31(26(27)35)18-22-9-7-11-28-17-22/h5-11,14,17H,12-13,15-16,18H2,1-4H3
• InChIKey: FNRSAPKGRKQWLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.557661
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7337229
• LogD (pH = 7.4): 1.8074404
• Log P: 1.80848
• 摩尔折射率: 144.4611 cm^3
• 极化性: 50.891693 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.04
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 8