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

• ChemBase编号: 496069
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c(c1)CCC)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C29H32N4O3/c1-3-7-23-16-24(31-30-23)19-32(2)26(34)17-29(18-27(35)33(28(29)36)25-14-15-25)22-12-10-21(11-13-22)20-8-5-4-6-9-20/h4-6,8-13,16,25H,3,7,14-15,17-19H2,1-2H3,(H,30,31)
• InChIKey: AGSIUWVMJOHWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.400022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6171756
• LogD (pH = 7.4): 3.617315
• Log P: 3.6173167
• 摩尔折射率: 138.6305 cm^3
• 极化性: 54.40528 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -7.44
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 7