3-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase编号: 667420
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(n(cnn1)C)c1ccc(NC(=O)NCCc2n(cnn2)CCOC)cc1
• Canonical SMILES: COCCn1cnnc1CCNC(=O)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C17H22N8O2/c1-24-11-19-23-16(24)13-3-5-14(6-4-13)21-17(26)18-8-7-15-22-20-12-25(15)9-10-27-2/h3-6,11-12H,7-10H2,1-2H3,(H2,18,21,26)
• InChIKey: URIKWWANMDBPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 3-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-N'-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.117034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.59744895
• LogD (pH = 7.4): -0.5969645
• Log P: -0.59695745
• 摩尔折射率: 115.4139 cm^3
• 极化性: 37.8561 Å^3
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.23
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 8