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

• ChemBase编号: 403781
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(n3nc(cc3C)C)cc2)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C26H29N5O3S/c1-17-14-18(2)31(28-17)22-6-4-20(5-7-22)23(32)29-11-8-21(9-12-29)26(3)24(33)30(25(34)27-26)15-19-10-13-35-16-19/h4-7,10,13-14,16,21H,8-9,11-12,15H2,1-3H3,(H,27,34)
• InChIKey: XQQWFNYHYVDWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.384922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9070032
• LogD (pH = 7.4): 2.9082575
• Log P: 2.9083185
• 摩尔折射率: 135.4335 cm^3
• 极化性: 51.40248 Å^3
• 极化表面积: 87.54 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: 3.39
• LOG S: -7.86
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5