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

• ChemBase编号: 493495
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C17H22N8O/c1-3-8-25-11-19-24-16(25)10-18-17(26)21-14-6-4-13(5-7-14)9-15-20-12(2)22-23-15/h4-7,11H,3,8-10H2,1-2H3,(H2,18,21,26)(H,20,22,23)
• InChIKey: NMXGANDJCJUJDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241642
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.07865016
• LogD (pH = 7.4): -0.0757348
• Log P: -0.075641386
• 摩尔折射率: 102.5486 cm^3
• 极化性: 36.405632 Å^3
• 极化表面积: 113.41 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: 5
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.27
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 7