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

• ChemBase编号: 358982
• 分子式: C24H37N5O2
• 平均质量: 427.58288
• 单一同位素质量: 427.29472545
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)C(C)C)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C)CC(C)C
• InChI: InChI=1S/C24H37N5O2/c1-17(2)14-21(25-23(30)16-31-5)24-27-26-22-10-11-28(12-13-29(22)24)15-19-6-8-20(9-7-19)18(3)4/h6-9,17-18,21H,10-16H2,1-5H3,(H,25,30)
• InChIKey: FPPWDGODKIFUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[3-methyl-1-(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
• IUPAC传统名: N-(1-{7-[(4-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-methoxyacetamide
• 别名: N-{1-[7-(4-isopropylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.607437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36625975
• LogD (pH = 7.4): 2.1306636
• Log P: 2.8340678
• 摩尔折射率: 125.3943 cm^3
• 极化性: 47.777863 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.12
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6