N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 579930
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1n(c(c(c1C)CCC(=O)NCCN1C(=O)NCC1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C14H23N5O2/c1-10-12(11(2)18(3)17-10)4-5-13(20)15-6-8-19-9-7-16-14(19)21/h4-9H2,1-3H3,(H,15,20)(H,16,21)
• InChIKey: QQDYLFOJNBPFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.7265625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.80728793
• LogD (pH = 7.4): -0.8047998
• Log P: -0.8047678
• 摩尔折射率: 91.2248 cm^3
• 极化性: 30.0294 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: 3
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.33
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6