1-(3-cyanophenyl)-3-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]urea

• ChemBase编号: 744760
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(C#N)ccc1)C(C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NC(c1ncnn1C)C(C)C
• InChI: InChI=1S/C15H18N6O/c1-10(2)13(14-17-9-18-21(14)3)20-15(22)19-12-6-4-5-11(7-12)8-16/h4-7,9-10,13H,1-3H3,(H2,19,20,22)
• InChIKey: WQDRHMSUCXUNRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9523818
• LogD (pH = 7.4): 1.9524211
• Log P: 1.9524224
• 摩尔折射率: 95.7226 cm^3
• 极化性: 30.996916 Å^3
• 极化表面积: 95.63 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.13
• 极化表面积: 95.63 Å^2
• 可自由旋转的化学键: 4