1-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 430229
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C13H21N5O2/c1-9(2)10-8-11(17(3)16-10)12(19)14-4-6-18-7-5-15-13(18)20/h8-9H,4-7H2,1-3H3,(H,14,19)(H,15,20)
• InChIKey: LUXYTLWXBOPZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.354211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26561666
• LogD (pH = 7.4): -0.2655413
• Log P: -0.2655399
• 摩尔折射率: 86.5016 cm^3
• 极化性: 28.075346 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 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: -2.22
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5