1-ethyl-3-(6-methoxypyridin-3-yl)-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase编号: 760791
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(n(nc1c1cnc(cc1)OC)CC)N(C)C
• Canonical SMILES: COc1ccc(cn1)c1nn(c(n1)N(C)C)CC
• InChI: InChI=1S/C12H17N5O/c1-5-17-12(16(2)3)14-11(15-17)9-6-7-10(18-4)13-8-9/h6-8H,5H2,1-4H3
• InChIKey: NVRLCLNKKNYRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(6-methoxypyridin-3-yl)-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 2-ethyl-5-(6-methoxypyridin-3-yl)-N,N-dimethyl-1,2,4-triazol-3-amine
• 别名: 1-ethyl-3-(6-methoxypyridin-3-yl)-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): 2.4649034
• LogD (pH = 7.4): 2.4650245
• Log P: 2.465026
• 摩尔折射率: 92.8169 cm^3
• 极化性: 26.57424 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: 1.92
• LOG S: -2.64
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4