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

• ChemBase编号: 519199
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC(C)(C)C)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CC(C)(C)C
• InChI: InChI=1S/C21H31N5O2/c1-21(2,3)15-25-12-10-19-24-23-18(26(19)14-13-25)9-11-22-20(27)16-5-7-17(28-4)8-6-16/h5-8H,9-15H2,1-4H3,(H,22,27)
• InChIKey: BRWCDDYBPMDULO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1135147
• LogD (pH = 7.4): 0.63577783
• Log P: 1.7716526
• 摩尔折射率: 111.9454 cm^3
• 极化性: 42.104725 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: 1.19
• LOG S: -4.04
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6