N-[(7-{[3-(furan-2-yl)phenyl]methyl}-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: 427089
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: n12c(nnc1CCN(Cc1cc(c3occc3)ccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C26H28N6O2/c33-26(9-8-20-5-2-11-27-17-20)28-18-25-30-29-24-10-12-31(13-14-32(24)25)19-21-4-1-6-22(16-21)23-7-3-15-34-23/h1-7,11,15-17H,8-10,12-14,18-19H2,(H,28,33)
• InChIKey: OWZQSWFFVGOYLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[3-(furan-2-yl)phenyl]methyl}-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-{[3-(furan-2-yl)phenyl]methyl}-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-[3-(2-furyl)benzyl]-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: 13.293005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.802261
• LogD (pH = 7.4): 1.0464482
• Log P: 1.7090139
• 摩尔折射率: 131.2757 cm^3
• 极化性: 50.78416 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.79
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8