1-(6-methoxypyridin-3-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 568961
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)NC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C12H16N6O2/c1-7(11-15-8(2)17-18-11)14-12(19)16-9-4-5-10(20-3)13-6-9/h4-7H,1-3H3,(H2,14,16,19)(H,15,17,18)
• InChIKey: DHYKZNDPFKXQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxypyridin-3-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(6-methoxypyridin-3-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(6-methoxypyridin-3-yl)-N'-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 9.026749
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0574715
• LogD (pH = 7.4): 1.0481681
• Log P: 1.0580232
• 摩尔折射率: 75.0336 cm^3
• 极化性: 27.166216 Å^3
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.26
• LOG S: -2.75
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 4