5-{1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 358323
• 分子式: C24H37N5O4
• 平均质量: 459.58168
• 单一同位素质量: 459.28455469
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2[nH]nc(c2)CC(C)C)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C24H37N5O4/c1-4-9-24(22(31)29(23(32)25-24)15-19-6-5-12-33-19)17-7-10-28(11-8-17)21(30)20-14-18(26-27-20)13-16(2)3/h14,16-17,19H,4-13,15H2,1-3H3,(H,25,32)(H,26,27)
• InChIKey: IKSVBGVXVZPFDN-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}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.7385235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1598723
• LogD (pH = 7.4): 2.1580713
• Log P: 2.1600125
• 摩尔折射率: 124.9248 cm^3
• 极化性: 47.71374 Å^3
• 极化表面积: 107.63 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: 2
• Log P: 1.79
• LOG S: -6.12
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 5