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

• ChemBase编号: 343785
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(nn(c2)CC)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33N5O2/c1-4-29-16-20(17(2)27-29)15-28-11-9-21(10-12-28)25(3)23(31)30(24(32)26-25)22-13-18-7-5-6-8-19(18)14-22/h5-8,16,21-22H,4,9-15H2,1-3H3,(H,26,32)
• InChIKey: MYYJZHYLECPQPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.6298863E-4
• LogD (pH = 7.4): 1.7747183
• Log P: 2.658886
• 摩尔折射率: 135.874 cm^3
• 极化性: 47.786766 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.89
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4