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

• ChemBase编号: 860884
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c3c(c(cc1)OC)cccc3)CC2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C26H28N4O/c1-31-24-13-12-21(22-9-5-6-10-23(22)24)19-29-16-15-26-28-27-25(30(26)18-17-29)14-11-20-7-3-2-4-8-20/h2-10,12-13H,11,14-19H2,1H3
• InChIKey: FMNYTBRACIYUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(4-methoxynaphthalen-1-yl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(4-methoxy-1-naphthyl)methyl]-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): 1.7730987
• LogD (pH = 7.4): 3.5267737
• Log P: 4.156303
• 摩尔折射率: 126.0154 cm^3
• 极化性: 48.905155 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.22
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5