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

• ChemBase编号: 713240
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Nc1cc(n2cnnc2)ccc1CC)C
• Canonical SMILES: CCc1ccc(cc1NC(=O)N(Cc1nncn1C(C)C)C)n1cnnc1
• InChI: InChI=1S/C18H24N8O/c1-5-14-6-7-15(25-10-19-20-11-25)8-16(14)22-18(27)24(4)9-17-23-21-12-26(17)13(2)3/h6-8,10-13H,5,9H2,1-4H3,(H,22,27)
• InChIKey: KJXPSQMYTRKAEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2642355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8009947
• LogD (pH = 7.4): 0.8012389
• Log P: 0.8012426
• 摩尔折射率: 118.3726 cm^3
• 极化性: 38.97811 Å^3
• 极化表面积: 93.76 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.97
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6