5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]isoquinoline

• ChemBase编号: 622021
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1c3c(cncc3)ccc1)CC2
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C24H23N5O/c30-24(21-8-4-7-19-17-25-13-11-20(19)21)28-14-12-23-27-26-22(29(23)16-15-28)10-9-18-5-2-1-3-6-18/h1-8,11,13,17H,9-10,12,14-16H2
• InChIKey: OZKYPYVQULUVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]isoquinoline
• IUPAC传统名: 5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]isoquinoline
• 别名: 7-(isoquinolin-5-ylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4372663
• LogD (pH = 7.4): 2.4526966
• Log P: 2.4528975
• 摩尔折射率: 117.7244 cm^3
• 极化性: 45.073326 Å^3
• 极化表面积: 63.91 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: 1.58
• LOG S: -3.45
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4