5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 651982
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: Cc1c(cnn1CCC)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C13H21N5O2/c1-3-6-18-10(2)11(9-16-18)12(19)14-4-7-17-8-5-15-13(17)20/h9H,3-8H2,1-2H3,(H,14,19)(H,15,20)
• InChIKey: BMUHZKKMPDIBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.241123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48158613
• LogD (pH = 7.4): -0.48154277
• Log P: -0.48154163
• 摩尔折射率: 87.2535 cm^3
• 极化性: 28.076021 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: 0.42
• LOG S: -1.6
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6