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

• ChemBase编号: 675353
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C14H23N5O2/c1-10(2)8-11-9-12(18(3)17-11)13(20)15-4-6-19-7-5-16-14(19)21/h9-10H,4-8H2,1-3H3,(H,15,20)(H,16,21)
• InChIKey: VULHYIJRQSYHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.357381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07702631
• LogD (pH = 7.4): -0.07693995
• Log P: -0.07693841
• 摩尔折射率: 91.0767 cm^3
• 极化性: 29.905235 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: 0.15
• LOG S: -2.78
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6