1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-[1-(3-methylpyridin-2-yl)propan-2-yl]urea

• ChemBase编号: 531653
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NC(Cc2ncccc2C)C)cc1)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C20H24N6O/c1-13-5-4-10-21-18(13)11-14(2)22-20(27)24-17-8-6-16(7-9-17)12-19-23-15(3)25-26-19/h4-10,14H,11-12H2,1-3H3,(H2,22,24,27)(H,23,25,26)
• InChIKey: ZLKHQWBOMHOUQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241799
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.725727
• LogD (pH = 7.4): 1.8558806
• Log P: 1.857916
• 摩尔折射率: 107.3616 cm^3
• 极化性: 39.5389 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.7
• LOG S: -2.01
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6