5-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 476929
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(C(=O)N2CCC(C3(C(=O)NC(=O)N3)c3cnccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)C(=O)c1[nH]nc(c1)C)c1cccnc1
• InChI: InChI=1S/C18H20N6O3/c1-11-9-14(23-22-11)15(25)24-7-4-12(5-8-24)18(13-3-2-6-19-10-13)16(26)20-17(27)21-18/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,22,23)(H2,20,21,26,27)
• InChIKey: VJIBKAJYIFTFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.485422
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7889519
• LogD (pH = 7.4): -0.73575914
• Log P: -0.73147464
• 摩尔折射率: 96.579 cm^3
• 极化性: 36.218006 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.24
• LOG S: -2.14
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 3