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

• ChemBase编号: 314302
• 分子式: C26H26N4
• 平均质量: 394.51144
• 单一同位素质量: 394.21574685
• SMILES: n12c(nnc1CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C26H26N4/c1-20-8-5-6-13-24(20)23-12-7-9-21(18-23)19-29-15-14-25-27-28-26(30(25)17-16-29)22-10-3-2-4-11-22/h2-13,18H,14-17,19H2,1H3
• InChIKey: YFTASVJLGLRPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(2-methylphenyl)phenyl]methyl}-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[3-(2-methylphenyl)phenyl]methyl}-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(2'-methyl-3-biphenylyl)methyl]-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): 2.6557636
• LogD (pH = 7.4): 4.4185534
• Log P: 5.107941
• 摩尔折射率: 134.6174 cm^3
• 极化性: 48.83138 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.77
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4