5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 406197
• 分子式: C24H33N5O3S
• 平均质量: 471.61552
• 单一同位素质量: 471.23041094
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cn2nc(cc2C)C)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H33N5O3S/c1-4-10-24(22(31)28(23(32)25-24)13-9-20-6-5-14-33-20)19-7-11-27(12-8-19)21(30)16-29-18(3)15-17(2)26-29/h5-6,14-15,19H,4,7-13,16H2,1-3H3,(H,25,32)
• InChIKey: RNWOMTDQUTXRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.243107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.456434
• LogD (pH = 7.4): 2.4588587
• Log P: 2.4589522
• 摩尔折射率: 138.5781 cm^3
• 极化性: 48.749527 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.58
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6