3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase编号: 398360
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc2c(NC(=O)C2)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccc2c(c1)CC(=O)N2)C
• InChI: InChI=1S/C17H22N6O2/c1-10(2)6-14(16-18-9-19-23(16)3)22-17(25)20-12-4-5-13-11(7-12)8-15(24)21-13/h4-5,7,9-10,14H,6,8H2,1-3H3,(H,21,24)(H2,20,22,25)
• InChIKey: DPOQFHSIBAARSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC传统名: 3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1-(2-oxo-1,3-dihydroindol-5-yl)urea
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.00088
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5617045
• LogD (pH = 7.4): 1.5617439
• Log P: 1.5617455
• 摩尔折射率: 108.2059 cm^3
• 极化性: 35.174107 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5