1-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-phenylprop-2-yn-1-one

• ChemBase编号: 471505
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n12c(nnc1CCN(C(=O)C#Cc1ccccc1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2Cc1ccccc1)C#Cc1ccccc1
• InChI: InChI=1S/C22H20N4O/c27-22(12-11-18-7-3-1-4-8-18)25-14-13-20-23-24-21(26(20)16-15-25)17-19-9-5-2-6-10-19/h1-10H,13-17H2
• InChIKey: KUZNLDODMGDDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-phenylprop-2-yn-1-one
• 别名: 3-benzyl-7-(3-phenyl-2-propynoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7575836
• LogD (pH = 7.4): 2.7578957
• Log P: 2.7578995
• 摩尔折射率: 103.9642 cm^3
• 极化性: 39.47508 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -5.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4