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

• ChemBase编号: 712106
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H18N6O2/c1-19-6-2-3-12(19)10-9-11(18-17-10)13(21)15-4-7-20-8-5-16-14(20)22/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,21)(H,16,22)(H,17,18)
• InChIKey: WFLRKNWCADUTMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.376461
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5075387
• LogD (pH = 7.4): -0.5119201
• Log P: -0.50747126
• 摩尔折射率: 81.7899 cm^3
• 极化性: 31.235638 Å^3
• 极化表面积: 95.05 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: 3
• Log P: -0.85
• LOG S: -1.99
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 5