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

• ChemBase编号: 591225
• 分子式: C13H22N8O
• 平均质量: 306.36678
• 单一同位素质量: 306.19165736
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)Nc1nn(c(n1)C)C(C)C)C
• InChI: InChI=1S/C13H22N8O/c1-6-20-8-14-17-11(20)7-19(5)13(22)16-12-15-10(4)21(18-12)9(2)3/h8-9H,6-7H2,1-5H3,(H,16,18,22)
• InChIKey: KVOZWCRYBGCSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.643367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.059580196
• LogD (pH = 7.4): -0.05948622
• Log P: -0.059461165
• 摩尔折射率: 97.7786 cm^3
• 极化性: 30.539135 Å^3
• 极化表面积: 93.76 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: 1
• Log P: -0.45
• LOG S: -2.36
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5