2-phenyl-N-({7-[(2,4,5-trimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

• ChemBase编号: 319709
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1C)C)C)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C25H31N5O/c1-18-13-20(3)22(14-19(18)2)17-29-10-9-23-27-28-24(30(23)12-11-29)16-26-25(31)15-21-7-5-4-6-8-21/h4-8,13-14H,9-12,15-17H2,1-3H3,(H,26,31)
• InChIKey: LEPSZIRBVAVQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-({7-[(2,4,5-trimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC传统名: 2-phenyl-N-({7-[(2,4,5-trimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• 别名: 2-phenyl-N-{[7-(2,4,5-trimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.333456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8494406
• LogD (pH = 7.4): 2.613594
• Log P: 3.3149097
• 摩尔折射率: 126.4281 cm^3
• 极化性: 47.322968 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6