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

• ChemBase编号: 412779
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n12c(nnc1CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)C(C)C
• Canonical SMILES: Cc1ccccc1c1cccc(c1)CN1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C23H28N4/c1-17(2)23-25-24-22-11-12-26(13-14-27(22)23)16-19-8-6-9-20(15-19)21-10-5-4-7-18(21)3/h4-10,15,17H,11-14,16H2,1-3H3
• InChIKey: FYEUBRXSTPYRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-(2-methylphenyl)phenyl]methyl}-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-isopropyl-7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-isopropyl-7-[(2'-methyl-3-biphenylyl)methyl]-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): 2.0323522
• LogD (pH = 7.4): 3.7912183
• Log P: 4.449758
• 摩尔折射率: 113.1579 cm^3
• 极化性: 43.93795 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.23
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3