4-[3-(2-methoxyethyl)-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 627048
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n1(c(nc(n1)CCOC)c1cc(n2cnnc2)ncc1)c1c(OC)cccc1
• Canonical SMILES: COCCc1nn(c(n1)c1ccnc(c1)n1cnnc1)c1ccccc1OC
• InChI: InChI=1S/C19H19N7O2/c1-27-10-8-17-23-19(26(24-17)15-5-3-4-6-16(15)28-2)14-7-9-20-18(11-14)25-12-21-22-13-25/h3-7,9,11-13H,8,10H2,1-2H3
• InChIKey: NBPKYXWCZWQJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyethyl)-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-[5-(2-methoxyethyl)-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-[3-(2-methoxyethyl)-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.634962
• LogD (pH = 7.4): 1.6356308
• Log P: 1.6356393
• 摩尔折射率: 127.257 cm^3
• 极化性: 40.093613 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.48
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 7