2-methoxy-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine

• ChemBase编号: 857129
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1c(nccn1)OC)CC2
• Canonical SMILES: COc1nccnc1N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-26-19-18(20-10-11-21-19)24-12-9-17-23-22-16(25(17)14-13-24)8-7-15-5-3-2-4-6-15/h2-6,10-11H,7-9,12-14H2,1H3
• InChIKey: WAGFHZKRUWRYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine
• IUPAC传统名: 2-methoxy-3-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrazine
• 别名: 7-(3-methoxypyrazin-2-yl)-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0848649
• LogD (pH = 7.4): 2.087016
• Log P: 2.0870435
• 摩尔折射率: 101.7643 cm^3
• 极化性: 37.33678 Å^3
• 极化表面积: 68.96 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: 2.68
• LOG S: -4.04
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5