1-(2-{4-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)imidazolidin-2-one

• ChemBase编号: 686467
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nnn(c1)CCN1C(=O)NCC1)c1c(n2nccc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)c1nnn(c1)CCN1CCNC1=O)n1cccn1
• InChI: InChI=1S/C17H19N7O/c1-13-3-4-16(24-7-2-5-19-24)14(11-13)15-12-23(21-20-15)10-9-22-8-6-18-17(22)25/h2-5,7,11-12H,6,8-10H2,1H3,(H,18,25)
• InChIKey: NZHNWKGBEGLHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{4-[5-methyl-2-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}ethyl)imidazolidin-2-one
• 别名: 1-(2-{4-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.816921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6166328
• LogD (pH = 7.4): 1.6166892
• Log P: 1.61669
• 摩尔折射率: 105.3802 cm^3
• 极化性: 36.877705 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 1.6
• LOG S: -3.03
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5