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

• ChemBase编号: 483863
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(nnc1)CNC(=O)Nc1ccc(n2c(ncc2)C)cc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ccnc1C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H25N7O/c1-15-21-11-12-26(15)18-9-7-16(8-10-18)24-20(28)22-13-19-25-23-14-27(19)17-5-3-2-4-6-17/h7-12,14,17H,2-6,13H2,1H3,(H2,22,24,28)
• InChIKey: QCLCBRFGBWFKRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.850591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.776684
• LogD (pH = 7.4): 1.594764
• Log P: 1.7289804
• 摩尔折射率: 119.905 cm^3
• 极化性: 40.96067 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.1
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5