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

• ChemBase编号: 570618
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: n12c(nnc1CCN(Cc1cc3c(nccc3)cc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H26N6O/c32-25(16-19-5-2-1-3-6-19)27-17-24-29-28-23-10-12-30(13-14-31(23)24)18-20-8-9-22-21(15-20)7-4-11-26-22/h1-9,11,15H,10,12-14,16-18H2,(H,27,32)
• InChIKey: XIFQYETUVDBVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{[7-(quinolin-6-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• IUPAC传统名: 2-phenyl-N-{[7-(quinolin-6-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide
• 别名: 2-phenyl-N-{[7-(6-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.374948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5322043
• LogD (pH = 7.4): 1.259439
• Log P: 1.9323003
• 摩尔折射率: 125.2258 cm^3
• 极化性: 48.6557 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.53
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6