1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[4-(furan-2-yl)butan-2-yl]urea

• ChemBase编号: 657460
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NC(CCc2occc2)C)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)NC(CCc1ccco1)C
• InChI: InChI=1S/C19H23N5O2/c1-3-17-22-18(24-23-17)14-6-4-7-15(12-14)21-19(25)20-13(2)9-10-16-8-5-11-26-16/h4-8,11-13H,3,9-10H2,1-2H3,(H2,20,21,25)(H,22,23,24)
• InChIKey: DDMOPTGRDQBLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[4-(furan-2-yl)butan-2-yl]urea
• IUPAC传统名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[4-(furan-2-yl)butan-2-yl]urea
• 别名: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-[3-(2-furyl)-1-methylpropyl]urea

理论计算性质

JChem

• Acid pKa: 10.398019
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6480427
• LogD (pH = 7.4): 2.648755
• Log P: 2.649153
• 摩尔折射率: 112.7669 cm^3
• 极化性: 38.133453 Å^3
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.52
• LOG S: -3.93
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 7