3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 728924
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)NC(c1nc([nH]n1)C)C)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)NC(c1n[nH]c(n1)C)C)c(c2)C)CC
• InChI: InChI=1S/C18H25N7O2/c1-6-24-14-8-10(3)13(9-15(14)25(7-2)18(24)27)21-17(26)19-11(4)16-20-12(5)22-23-16/h8-9,11H,6-7H2,1-5H3,(H2,19,21,26)(H,20,22,23)
• InChIKey: DJJPMIWFYNDVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 3-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-1-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-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: 9.026875
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8389893
• LogD (pH = 7.4): 2.8295546
• Log P: 2.839405
• 摩尔折射率: 105.1208 cm^3
• 极化性: 38.07499 Å^3
• 极化表面积: 106.25 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: 2.01
• LOG S: -3.62
• 极化表面积: 109.63 Å^2
• 可自由旋转的化学键: 5