3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase编号: 602537
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(n2ncnc2)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1cccc(c1)n1ncnc1)C
• InChI: InChI=1S/C17H22N8O/c1-12(2)7-15(16-19-10-20-24(16)3)23-17(26)22-13-5-4-6-14(8-13)25-11-18-9-21-25/h4-6,8-12,15H,7H2,1-3H3,(H2,22,23,26)
• InChIKey: AYRLJXIYQHAKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-N'-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.2527075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8621012
• LogD (pH = 7.4): 1.8622377
• Log P: 1.86224
• 摩尔折射率: 112.2148 cm^3
• 极化性: 37.19876 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.89
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6