3-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-(6-methylpyridin-3-yl)urea

• ChemBase编号: 550159
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(c(nnc1)CCNC(=O)Nc1cnc(cc1)C)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C14H20N6O2/c1-11-3-4-12(9-16-11)18-14(21)15-6-5-13-19-17-10-20(13)7-8-22-2/h3-4,9-10H,5-8H2,1-2H3,(H2,15,18,21)
• InChIKey: XTRDWACBUGQRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-(6-methylpyridin-3-yl)urea
• IUPAC传统名: 3-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1-(6-methylpyridin-3-yl)urea
• 别名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-N'-(6-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.454644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9575688
• LogD (pH = 7.4): -0.85429186
• Log P: -0.85278434
• 摩尔折射率: 84.6792 cm^3
• 极化性: 30.771774 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.81
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7