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

• ChemBase编号: 668688
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C19H25N7O/c1-4-5-16(18-20-10-11-26(18)3)23-19(27)22-15-8-6-14(7-9-15)12-17-21-13(2)24-25-17/h6-11,16H,4-5,12H2,1-3H3,(H,21,24,25)(H2,22,23,27)
• InChIKey: ZQVJWXMVCVUXTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241771
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0289569
• LogD (pH = 7.4): 1.5259733
• Log P: 1.5413352
• 摩尔折射率: 106.6787 cm^3
• 极化性: 39.09882 Å^3
• 极化表面积: 100.52 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: 1.39
• LOG S: -3.07
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7