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

• ChemBase编号: 583363
• 分子式: C19H19FN4
• 平均质量: 322.3793632
• 单一同位素质量: 322.15937485
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(F)cc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H19FN4/c20-17-8-6-15(7-9-17)14-23-11-10-18-21-22-19(24(18)13-12-23)16-4-2-1-3-5-16/h1-9H,10-14H2
• InChIKey: NOZDPRPWFZIFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-fluorobenzyl)-3-phenyl-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): 0.64739895
• LogD (pH = 7.4): 2.408961
• Log P: 3.0899966
• 摩尔折射率: 104.6564 cm^3
• 极化性: 35.61759 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.66
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3