3-(but-2-yn-1-yl)-5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 319044
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(C2(C(=O)N(C(=O)N2)CC#CC)CCc2ccccc2)CC1
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C27H31N5O3/c1-2-3-16-32-25(34)27(28-26(32)35,15-12-19-8-5-4-6-9-19)20-13-17-31(18-14-20)24(33)23-21-10-7-11-22(21)29-30-23/h4-6,8-9,20H,7,10-18H2,1H3,(H,28,35)(H,29,30)
• InChIKey: AJOLUUPBVQXHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(2-phenylethyl)-5-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.176854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6138701
• LogD (pH = 7.4): 3.6138034
• Log P: 3.6138752
• 摩尔折射率: 134.1413 cm^3
• 极化性: 49.87985 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -7.46
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7