5-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 346494
• 分子式: C26H31N5O3S
• 平均质量: 493.62104
• 单一同位素质量: 493.21476088
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(=O)n(n(c2C)C)c2ccccc2)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C26H31N5O3S/c1-18-22(23(32)31(28(18)3)21-7-5-4-6-8-21)16-29-12-9-20(10-13-29)26(2)24(33)30(25(34)27-26)15-19-11-14-35-17-19/h4-8,11,14,17,20H,9-10,12-13,15-16H2,1-3H3,(H,27,34)
• InChIKey: UHFUUXLZBQTGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.338722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7133793
• LogD (pH = 7.4): 1.0105386
• Log P: 2.2628279
• 摩尔折射率: 136.6762 cm^3
• 极化性: 51.90294 Å^3
• 极化表面积: 76.2 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.56
• 极化表面积: 79.58 Å^2
• 可自由旋转的化学键: 6