3-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase编号: 418855
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: COCC(N(C(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C)C)c1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-14-22-19(25-24-14)12-15-7-9-16(10-8-15)23-20(27)26(2)18(13-28-3)17-6-4-5-11-21-17/h4-11,18H,12-13H2,1-3H3,(H,23,27)(H,22,24,25)
• InChIKey: KLZGGAFSIXWBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC传统名: 3-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-methyl-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.2406645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0643536
• LogD (pH = 7.4): 1.079312
• Log P: 1.0795637
• 摩尔折射率: 108.8877 cm^3
• 极化性: 40.316322 Å^3
• 极化表面积: 96.03 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: 0.44
• LOG S: -1.05
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7