N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-2-carboxamide

• ChemBase编号: 846228
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: n12c(nnc1CCN(Cc1c(OCC=C)cccc1)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C23H26N6O2/c1-2-15-31-20-9-4-3-7-18(20)17-28-12-10-21-26-27-22(29(21)14-13-28)16-25-23(30)19-8-5-6-11-24-19/h2-9,11H,1,10,12-17H2,(H,25,30)
• InChIKey: CBMVSVMDNIOOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine-2-carboxamide
• 别名: N-({7-[2-(allyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6864186
• LogD (pH = 7.4): 1.0307049
• Log P: 1.5362368
• 摩尔折射率: 120.3501 cm^3
• 极化性: 45.037666 Å^3
• 极化表面积: 85.17 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: 1.57
• LOG S: -3.62
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8