N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 568590
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(=O)N(c2cc(NC(=O)N3CCC(c4n[nH]cc4)CC3)ccc2)CCN1C
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C19H24N6O2/c1-23-11-12-25(19(23)27)16-4-2-3-15(13-16)21-18(26)24-9-6-14(7-10-24)17-5-8-20-22-17/h2-5,8,13-14H,6-7,9-12H2,1H3,(H,20,22)(H,21,26)
• InChIKey: WSGLHYXSXARCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0739859
• LogD (pH = 7.4): 1.0740752
• Log P: 1.0740772
• 摩尔折射率: 103.9462 cm^3
• 极化性: 38.377003 Å^3
• 极化表面积: 84.57 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: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.92
• 极化表面积: 84.57 Å^2
• 可自由旋转的化学键: 3