5-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 375641
• 分子式: C25H35N5O3S
• 平均质量: 485.6421
• 单一同位素质量: 485.24606101
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2[nH]nc(c2)CC(C)C)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C25H35N5O3S/c1-4-10-25(23(32)30(24(33)26-25)13-9-20-6-5-14-34-20)18-7-11-29(12-8-18)22(31)21-16-19(27-28-21)15-17(2)3/h5-6,14,16-18H,4,7-13,15H2,1-3H3,(H,26,33)(H,27,28)
• InChIKey: XYZIFHFILUQXMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.737562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6672988
• LogD (pH = 7.4): 3.6654935
• Log P: 3.667439
• 摩尔折射率: 133.038 cm^3
• 极化性: 50.45718 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 3.79
• LOG S: -7.33
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6