1-{5-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 484012
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(n(nc1C1CCOCC1)CC)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: CCn1nc(nc1c1ccc(c(c1)N1CCNC1=O)C)C1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-3-24-18(21-17(22-24)14-6-10-26-11-7-14)15-5-4-13(2)16(12-15)23-9-8-20-19(23)25/h4-5,12,14H,3,6-11H2,1-2H3,(H,20,25)
• InChIKey: ZUMNGEVXJVEONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[2-ethyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-{5-[1-ethyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.58466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3526504
• LogD (pH = 7.4): 2.3527033
• Log P: 2.352704
• 摩尔折射率: 121.9853 cm^3
• 极化性: 38.111683 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.95
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4