1-(3,4-dimethoxyphenyl)-2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine

• ChemBase编号: 679372
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c(nn(c1CC(c1cc(c(cc1)OC)OC)N)CC)Cn1ncnc1
• Canonical SMILES: COc1cc(ccc1OC)C(Cc1nc(nn1CC)Cn1cncn1)N
• InChI: InChI=1S/C17H23N7O2/c1-4-24-17(21-16(22-24)9-23-11-19-10-20-23)8-13(18)12-5-6-14(25-2)15(7-12)26-3/h5-7,10-11,13H,4,8-9,18H2,1-3H3
• InChIKey: IDQFQTSETLYCJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-2-[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
• 别名: 1-(3,4-dimethoxyphenyl)-2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4431238
• LogD (pH = 7.4): -1.2936255
• Log P: 0.6896803
• 摩尔折射率: 120.7939 cm^3
• 极化性: 36.928417 Å^3
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.31
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 8