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

• ChemBase编号: 521212
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(C)C)cc1)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C25H31N5O2/c1-19(2)32-22-10-8-21(9-11-22)18-29-13-12-23-27-28-24(30(23)15-14-29)17-26-25(31)16-20-6-4-3-5-7-20/h3-11,19H,12-18H2,1-2H3,(H,26,31)
• InChIKey: ZUDVXXJDWOIZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-[(7-{[4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• IUPAC传统名: N-({7-[(4-isopropoxyphenyl)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-isopropoxybenzyl)-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: 13.298554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09240293
• LogD (pH = 7.4): 1.6736596
• Log P: 2.3903573
• 摩尔折射率: 126.9351 cm^3
• 极化性: 48.22521 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.58
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7