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

• ChemBase编号: 573328
• 分子式: C10H16N8O
• 平均质量: 264.28704
• 单一同位素质量: 264.14470717
• SMILES: c1(nnn(c1)C)NC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C10H16N8O/c1-3-18-7-12-15-9(18)4-5-11-10(19)13-8-6-17(2)16-14-8/h6-7H,3-5H2,1-2H3,(H2,11,13,19)
• InChIKey: ZFYBAIYCUOKXEK-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-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-1,2,3-triazol-4-yl)urea
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.926031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72142047
• LogD (pH = 7.4): -0.72138184
• Log P: -0.7212569
• 摩尔折射率: 83.5236 cm^3
• 极化性: 25.144955 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.17
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5