3-(2,5-dioxoimidazolidin-4-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 737535
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)n1cccn1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H17N5O3/c22-14(7-6-13-15(23)20-16(24)19-13)17-10-11-2-4-12(5-3-11)21-9-1-8-18-21/h1-5,8-9,13H,6-7,10H2,(H,17,22)(H2,19,20,23,24)
• InChIKey: FSOLTMMEZYVLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.638501
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0076702447
• LogD (pH = 7.4): -0.010054507
• Log P: -0.0075818547
• 摩尔折射率: 86.0236 cm^3
• 极化性: 33.226295 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -0.72
• LOG S: -2.28
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6