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

• ChemBase编号: 847133
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cc2nc([nH]c2cc1)C(C)C)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)Nc1ccc2c(c1)nc([nH]2)C(C)C
• InChI: InChI=1S/C16H21N7O/c1-8(2)14-20-12-6-5-11(7-13(12)21-14)19-16(24)17-9(3)15-18-10(4)22-23-15/h5-9H,1-4H3,(H,20,21)(H2,17,19,24)(H,18,22,23)
• InChIKey: WPFNTOCVIARULJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027106
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.9909606
• LogD (pH = 7.4): 2.5545466
• Log P: 2.5816183
• 摩尔折射率: 92.9664 cm^3
• 极化性: 35.226345 Å^3
• 极化表面积: 111.38 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: 4
• Log P: 1.14
• LOG S: -2.56
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 4