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

• ChemBase编号: 448258
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)C)C)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-5-6-18(16(2)13-15)14-25-9-7-19-23-24-21(26(19)11-10-25)17(3)22-20(27)8-12-28-4/h5-6,13,17H,7-12,14H2,1-4H3,(H,22,27)
• InChIKey: AGUKEAGFDUGFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.987523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85089004
• LogD (pH = 7.4): 0.9113373
• Log P: 1.598804
• 摩尔折射率: 112.3117 cm^3
• 极化性: 42.18101 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -3.33
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6