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

• ChemBase编号: 443995
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(CC(C)C)cc1)CNC(=O)Cc1ccccc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C26H33N5O/c1-20(2)16-22-8-10-23(11-9-22)19-30-13-12-24-28-29-25(31(24)15-14-30)18-27-26(32)17-21-6-4-3-5-7-21/h3-11,20H,12-19H2,1-2H3,(H,27,32)
• InChIKey: DOPQZYUYPWKEMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.377685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94105506
• LogD (pH = 7.4): 2.7108274
• Log P: 3.4642234
• 摩尔折射率: 130.0963 cm^3
• 极化性: 49.322533 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7