2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase编号: 577467
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C16H17N5O3/c22-14(11-21-15(23)9-18-16(21)24)17-8-12-4-1-2-5-13(12)10-20-7-3-6-19-20/h1-7H,8-11H2,(H,17,22)(H,18,24)
• InChIKey: NSORUNYRBMACCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.991201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45514464
• LogD (pH = 7.4): -0.4550339
• Log P: -0.45502135
• 摩尔折射率: 96.8749 cm^3
• 极化性: 32.499405 Å^3
• 极化表面积: 96.33 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: -0.79
• LOG S: -2.22
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6