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

• ChemBase编号: 464707
• 分子式: C28H28N6O2
• 平均质量: 480.56092
• 单一同位素质量: 480.22737417
• SMILES: n12c(nnc1CCN(C(=O)c1ccc(cc1)c1ccccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)C(=O)c1ccc(cc1)c1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C28H28N6O2/c35-27(13-8-21-5-4-15-29-19-21)30-20-26-32-31-25-14-16-33(17-18-34(25)26)28(36)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-7,9-12,15,19H,8,13-14,16-18,20H2,(H,30,35)
• InChIKey: POTMLUVVZPLHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-phenylbenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{[7-(4-phenylbenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• 别名: N-{[7-(4-biphenylylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.982773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.913395
• LogD (pH = 7.4): 2.004039
• Log P: 2.005363
• 摩尔折射率: 139.2139 cm^3
• 极化性: 53.53885 Å^3
• 极化表面积: 93.01 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: 0.65
• LOG S: -6.27
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7