5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 329510
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2cn(nc2)C)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)4-7-18(16(24)20-17(25)21-18)15-5-8-23(9-6-15)12-14-10-19-22(3)11-14/h10-11,13,15H,4-9,12H2,1-3H3,(H2,20,21,24,25)
• InChIKey: CQKQOBLOHGHJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-5-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.182966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94481355
• LogD (pH = 7.4): 0.81980985
• Log P: 1.5329206
• 摩尔折射率: 107.5644 cm^3
• 极化性: 37.17935 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.23
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5