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

• ChemBase编号: 666653
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)Cc1cn(nc1)C(C)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1cnn(c1)C(C)C)C1CCNCC1
• InChI: InChI=1S/C18H29N5O2/c1-4-7-18(15-5-8-19-9-6-15)16(24)22(17(25)21-18)11-14-10-20-23(12-14)13(2)3/h10,12-13,15,19H,4-9,11H2,1-3H3,(H,21,25)
• InChIKey: KCHHIQVYUCZRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-4-yl)-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(1-isopropylpyrazol-4-yl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 3-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.588103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8058449
• LogD (pH = 7.4): -1.1358206
• Log P: 1.2596266
• 摩尔折射率: 107.1842 cm^3
• 极化性: 37.178917 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.58
• LOG S: -3.08
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6