3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 412358
• 分子式: C26H33N5O5
• 平均质量: 495.57072
• 单一同位素质量: 495.24816918
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2n(nc(c2)CCC)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)C1(CC)NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C26H33N5O5/c1-4-6-19-14-20(29(3)28-19)23(32)30-11-9-18(10-12-30)26(5-2)24(33)31(25(34)27-26)15-17-7-8-21-22(13-17)36-16-35-21/h7-8,13-14,18H,4-6,9-12,15-16H2,1-3H3,(H,27,34)
• InChIKey: VRPFRGYKKCPTHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.927987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4811273
• LogD (pH = 7.4): 2.4810898
• Log P: 2.4812183
• 摩尔折射率: 143.116 cm^3
• 极化性: 50.52984 Å^3
• 极化表面积: 106.0 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: 7
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.96
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 4