N-[(7-{[4-(propan-2-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: 356998
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OC(C)C)cc1)CNC(=O)c1ncccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1)C
• InChI: InChI=1S/C23H28N6O2/c1-17(2)31-19-8-6-18(7-9-19)16-28-12-10-21-26-27-22(29(21)14-13-28)15-25-23(30)20-5-3-4-11-24-20/h3-9,11,17H,10,12-16H2,1-2H3,(H,25,30)
• InChIKey: CJQDGXLTVQXQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(propan-2-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-[(4-isopropoxyphenyl)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-(4-isopropoxybenzyl)-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

• 摩尔折射率: 120.3548 cm^3
• 极化性: 45.280487 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.421071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.90440613
• LogD (pH = 7.4): 0.86167365
• Log P: 1.5783699

Provided by Chembridge

• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.45