3-(4-hydroxyphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 779648
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)NCCN1CCNC1=O
• InChI: InChI=1S/C15H17N5O3/c21-11-3-1-10(2-4-11)12-9-13(19-18-12)14(22)16-5-7-20-8-6-17-15(20)23/h1-4,9,21H,5-8H2,(H,16,22)(H,17,23)(H,18,19)
• InChIKey: OIAGRNNDVQIZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.14954
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.034716252
• LogD (pH = 7.4): -0.04217158
• Log P: -0.034597892
• 摩尔折射率: 84.2378 cm^3
• 极化性: 32.375034 Å^3
• 极化表面积: 110.35 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: 4
• 质子供体: 4
• Log P: -0.77
• LOG S: -1.57
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 5