3-{[1-(3-chlorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 476688
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: c1(n(nc(n1)C1CCOCC1)c1cc(Cl)ccc1)CN1C(=O)NCC1=O
• Canonical SMILES: Clc1cccc(c1)n1nc(nc1CN1C(=O)CNC1=O)C1CCOCC1
• InChI: InChI=1S/C17H18ClN5O3/c18-12-2-1-3-13(8-12)23-14(10-22-15(24)9-19-17(22)25)20-16(21-23)11-4-6-26-7-5-11/h1-3,8,11H,4-7,9-10H2,(H,19,25)
• InChIKey: YLFKHFQPHSAPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-chlorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{[2-(3-chlorophenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 3-{[1-(3-chlorophenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.326336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5711702
• LogD (pH = 7.4): 1.5711299
• Log P: 1.571181
• 摩尔折射率: 95.5981 cm^3
• 极化性: 36.626446 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.99
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4