5-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 356662
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)OC)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C27H37N5O4/c1-3-12-27(25(33)32(26(34)29-27)18-23-5-4-15-36-23)21-10-13-31(14-11-21)17-20-16-28-30-24(20)19-6-8-22(35-2)9-7-19/h6-9,16,21,23H,3-5,10-15,17-18H2,1-2H3,(H,28,30)(H,29,34)
• InChIKey: DCDVBQQGRFSHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.548584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23324448
• LogD (pH = 7.4): 1.9618909
• Log P: 3.1953263
• 摩尔折射率: 137.5776 cm^3
• 极化性: 54.352535 Å^3
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.54
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 6