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

• ChemBase编号: 723586
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnc1)CNC(=O)Nc1cc(Cn2ncnc2)ccc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cncn1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H24N8O/c28-19(21-10-18-25-22-14-27(18)17-7-2-1-3-8-17)24-16-6-4-5-15(9-16)11-26-13-20-12-23-26/h4-6,9,12-14,17H,1-3,7-8,10-11H2,(H2,21,24,28)
• InChIKey: WWIHDUFYAMZDKT-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-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N'-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.449404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3082304
• LogD (pH = 7.4): 1.3085601
• Log P: 1.3085648
• 摩尔折射率: 120.206 cm^3
• 极化性: 39.421154 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: 1.38
• LOG S: -3.15
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6