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

• ChemBase编号: 365938
• 分子式: C25H32N4
• 平均质量: 388.54838
• 单一同位素质量: 388.26269704
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1)C
• InChI: InChI=1S/C25H32N4/c1-20(2)18-22-8-10-23(11-9-22)19-28-15-14-25-27-26-24(29(25)17-16-28)13-12-21-6-4-3-5-7-21/h3-11,20H,12-19H2,1-2H3
• InChIKey: IYEFCKVELCOQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(2-methylpropyl)phenyl]methyl}-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[4-(2-methylpropyl)phenyl]methyl}-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-isobutylbenzyl)-3-(2-phenylethyl)-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): 2.4792223
• LogD (pH = 7.4): 4.2512083
• Log P: 5.0140753
• 摩尔折射率: 121.8938 cm^3
• 极化性: 46.15296 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.67
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6