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

• ChemBase编号: 512545
• 分子式: C19H18F2N4
• 平均质量: 340.3698264
• 单一同位素质量: 340.14995304
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)F)F)CC2)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H18F2N4/c20-16-7-6-15(17(21)12-16)13-24-9-8-18-22-23-19(25(18)11-10-24)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
• InChIKey: KZUQSOPMAVJYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,4-difluorophenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2,4-difluorophenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,4-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): 0.9750725
• LogD (pH = 7.4): 2.7015524
• Log P: 3.2326984
• 摩尔折射率: 104.8728 cm^3
• 极化性: 35.28023 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: 2.98
• LOG S: -3.84
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3