1-(4-cyano-2-ethylphenyl)-3-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 632251
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n(cnn1)CCC)C(NC(=O)Nc1c(cc(C#N)cc1)CC)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)Nc1ccc(cc1CC)C#N)C
• InChI: InChI=1S/C17H22N6O/c1-4-8-23-11-19-22-16(23)12(3)20-17(24)21-15-7-6-13(10-18)9-14(15)5-2/h6-7,9,11-12H,4-5,8H2,1-3H3,(H2,20,21,24)
• InChIKey: MJJYALYQSIRHLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.30555
• LogD (pH = 7.4): 2.3056595
• Log P: 2.3056614
• 摩尔折射率: 95.632 cm^3
• 极化性: 34.602844 Å^3
• 极化表面积: 95.63 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: 2
• Log P: 2.75
• LOG S: -4.19
• 极化表面积: 95.63 Å^2
• 可自由旋转的化学键: 6