1-cycloheptyl-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-methylurea

• ChemBase编号: 593955
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N(C1CCCCCC1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N(C1CCCCCC1)C
• InChI: InChI=1S/C14H25N5O/c1-4-12-15-13(17-19(12)3)16-14(20)18(2)11-9-7-5-6-8-10-11/h11H,4-10H2,1-3H3,(H,16,17,20)
• InChIKey: WBHDGUWVVQRIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-methylurea
• IUPAC传统名: 1-cycloheptyl-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methylurea
• 别名: N-cycloheptyl-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.650605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8123283
• LogD (pH = 7.4): 2.812306
• Log P: 2.812329
• 摩尔折射率: 92.0974 cm^3
• 极化性: 29.82119 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3