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

• ChemBase编号: 361992
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2c(nn(c2)CC)C)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C1(CCC(C)C)NC(=O)NC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-5-25-13-16(15(4)23-25)12-24-10-7-17(8-11-24)20(9-6-14(2)3)18(26)21-19(27)22-20/h13-14,17H,5-12H2,1-4H3,(H2,21,22,26,27)
• InChIKey: UBFAXOCWIWLKCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.186076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.605175
• LogD (pH = 7.4): 1.168325
• Log P: 2.0210986
• 摩尔折射率: 116.9045 cm^3
• 极化性: 40.775352 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.86
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5