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

• ChemBase编号: 816887
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)CC)C(NC(=O)C)CC(C)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C22H33N5O/c1-5-18-6-8-19(9-7-18)15-26-11-10-21-24-25-22(27(21)13-12-26)20(14-16(2)3)23-17(4)28/h6-9,16,20H,5,10-15H2,1-4H3,(H,23,28)
• InChIKey: DRUUVFPEBXTOLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.222156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25203854
• LogD (pH = 7.4): 2.0165966
• Log P: 2.7211702
• 摩尔折射率: 114.3923 cm^3
• 极化性: 43.403767 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.31
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5