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

• ChemBase编号: 354536
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)c1ccccc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H31N5O2/c32-26(22-12-16-33-19-22)27-17-25-29-28-24-11-13-30(14-15-31(24)25)18-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,22-23H,11-19H2,(H,27,32)
• InChIKey: XIYDTSXJSWISKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,2-diphenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[7-(2,2-diphenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[7-(2,2-diphenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.129151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4391952
• LogD (pH = 7.4): 0.034644857
• Log P: 1.8600885
• 摩尔折射率: 129.8999 cm^3
• 极化性: 49.2791 Å^3
• 极化表面积: 72.28 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: 1.01
• LOG S: -3.91
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7