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

• ChemBase编号: 414774
• 分子式: C19H18F2N4
• 平均质量: 340.3698264
• 单一同位素质量: 340.14995304
• SMILES: n12c(nnc1CCN(Cc1c(c(F)ccc1)F)CC2)c1ccccc1
• Canonical SMILES: Fc1c(cccc1F)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C19H18F2N4/c20-16-8-4-7-15(18(16)21)13-24-10-9-17-22-23-19(25(17)12-11-24)14-5-2-1-3-6-14/h1-8H,9-13H2
• InChIKey: QEDUOPGWAGNJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,3-difluorobenzyl)-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): 0.9780261
• LogD (pH = 7.4): 2.7037697
• Log P: 3.2326984
• 摩尔折射率: 104.8728 cm^3
• 极化性: 35.27807 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: 2.91
• LOG S: -3.8
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3