3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 410298
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(NC(=O)NC(c2n(ncc2)C)COC)[nH]nc1Cc1ccccc1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H21N7O2/c1-24-14(8-9-18-24)13(11-26-2)19-17(25)21-16-20-15(22-23-16)10-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H3,19,20,21,22,23,25)
• InChIKey: YXKPHGPFZMXYMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 1.820962
• LogD (pH = 7.4): 1.6126117
• Log P: 1.8245522
• 摩尔折射率: 110.2827 cm^3
• 极化性: 36.209797 Å^3
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.5808487
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: 1.24
• LOG S: -2.85
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5