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

• ChemBase编号: 621925
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NCCc1n(cnn1)CC)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCCc1nncn1CC)n(c(=O)n2C)C
• InChI: InChI=1S/C17H23N7O3/c1-5-24-10-19-21-15(24)6-7-18-16(25)20-11-8-12-13(9-14(11)27-4)23(3)17(26)22(12)2/h8-10H,5-7H2,1-4H3,(H2,18,20,25)
• InChIKey: MYTVYKDTBAXHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-N'-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.880625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2583696
• LogD (pH = 7.4): -0.25822327
• Log P: -0.2582076
• 摩尔折射率: 102.5815 cm^3
• 极化性: 37.04145 Å^3
• 极化表面积: 104.62 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: 2
• Log P: 0.76
• LOG S: -2.57
• 极化表面积: 108.0 Å^2
• 可自由旋转的化学键: 6