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

• ChemBase编号: 402010
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(OCC(=C)C)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)9-17(18-20-12-21-24(18)5)23-19(25)22-15-7-6-8-16(10-15)26-11-14(3)4/h6-8,10,12-13,17H,3,9,11H2,1-2,4-5H3,(H2,22,23,25)
• InChIKey: DNGJYCICDCQLSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.089977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.27984
• LogD (pH = 7.4): 3.2798796
• Log P: 3.279881
• 摩尔折射率: 114.5869 cm^3
• 极化性: 38.793007 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.01
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8