2-(2,3-dimethoxyphenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-imidazole

• ChemBase编号: 342708
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n2c(nn1)CCCCC2)Cn1c(c2c(c(OC)ccc2)OC)ncc1
• Canonical SMILES: COc1cccc(c1OC)c1nccn1Cc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H23N5O2/c1-25-15-8-6-7-14(18(15)26-2)19-20-10-12-23(19)13-17-22-21-16-9-4-3-5-11-24(16)17/h6-8,10,12H,3-5,9,11,13H2,1-2H3
• InChIKey: QARJZROJNQFLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazole
• 别名: 3-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5802319
• LogD (pH = 7.4): 1.9604727
• Log P: 1.9694786
• 摩尔折射率: 110.4828 cm^3
• 极化性: 38.06155 Å^3
• 极化表面积: 66.99 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: 0
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5