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

• ChemBase编号: 498481
• 分子式: C21H23FN4
• 平均质量: 350.4325232
• 单一同位素质量: 350.19067498
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: Fc1ccccc1CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H23FN4/c22-19-9-5-4-8-18(19)16-25-13-12-21-24-23-20(26(21)15-14-25)11-10-17-6-2-1-3-7-17/h1-9H,10-16H2
• InChIKey: OVASXPGJNXQELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2-fluorobenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0849416
• LogD (pH = 7.4): 2.8384254
• Log P: 3.4671996
• 摩尔折射率: 103.3184 cm^3
• 极化性: 38.471382 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.32
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5