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

• ChemBase编号: 338238
• 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)c2cc(n[nH]2)C(C)C)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C24H33N5O3S/c1-4-10-24(22(31)29(23(32)25-24)13-9-18-6-5-14-33-18)17-7-11-28(12-8-17)21(30)20-15-19(16(2)3)26-27-20/h5-6,14-17H,4,7-13H2,1-3H3,(H,25,32)(H,26,27)
• InChIKey: BBOISZLBFLPTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(propan-2-yl)-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-isopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(3-isopropyl-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: 9.708178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4787104
• LogD (pH = 7.4): 3.4767566
• Log P: 3.4788375
• 摩尔折射率: 128.4629 cm^3
• 极化性: 48.623074 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -7.12
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5