N-(1-{7-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)-2-methoxyacetamide

• ChemBase编号: 410828
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccccc1)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)19(21-18(26)14-27-3)20-23-22-17-9-10-24(11-12-25(17)20)13-16-7-5-4-6-8-16/h4-8,15,19H,9-14H2,1-3H3,(H,21,26)
• InChIKey: WRHPMHDPGXSGBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.510319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2966074
• LogD (pH = 7.4): 0.47281513
• Log P: 1.2224437
• 摩尔折射率: 106.5255 cm^3
• 极化性: 40.494392 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: 0.53
• LOG S: -2.15
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5