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

• ChemBase编号: 379934
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: n12c(nnc1CCN(Cc1cc3c(cc1)cccc3)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H27N5O/c32-26(17-20-6-2-1-3-7-20)27-18-25-29-28-24-12-13-30(14-15-31(24)25)19-21-10-11-22-8-4-5-9-23(22)16-21/h1-11,16H,12-15,17-19H2,(H,27,32)
• InChIKey: AUBFXJFCFKJKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-phenylacetamide
• 别名: N-{[7-(2-naphthylmethyl)-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

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.409425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3120379
• LogD (pH = 7.4): 2.0745797
• Log P: 2.7641225
• 摩尔折射率: 127.7547 cm^3
• 极化性: 49.565678 Å^3

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.01