3-(5-chloro-2-methoxypyridin-4-yl)-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase编号: 615292
• 分子式: C12H16ClN5O
• 平均质量: 281.74134
• 单一同位素质量: 281.10433784
• SMILES: n1c(nn(c1N(C)C)CC)c1c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1nn(c(n1)N(C)C)CC)Cl
• InChI: InChI=1S/C12H16ClN5O/c1-5-18-12(17(2)3)15-11(16-18)8-6-10(19-4)14-7-9(8)13/h6-7H,5H2,1-4H3
• InChIKey: RRADFDDHHBBEDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxypyridin-4-yl)-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-(5-chloro-2-methoxypyridin-4-yl)-2-ethyl-N,N-dimethyl-1,2,4-triazol-3-amine
• 别名: 3-(5-chloro-2-methoxypyridin-4-yl)-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0291424
• LogD (pH = 7.4): 3.0292132
• Log P: 3.0292141
• 摩尔折射率: 97.6217 cm^3
• 极化性: 28.50287 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.25
• LOG S: -3.18
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4