N-{1-[7-(2,5-dimethylfuran-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}pyridine-2-carboxamide

• ChemBase编号: 713631
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c(oc(c1)C)C)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCn2c(CC1)nnc2C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H28N6O3/c1-14(2)20(25-22(30)18-7-5-6-9-24-18)21-27-26-19-8-10-28(11-12-29(19)21)23(31)17-13-15(3)32-16(17)4/h5-7,9,13-14,20H,8,10-12H2,1-4H3,(H,25,30)
• InChIKey: NOGFPMRFDHCPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,5-dimethylfuran-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}pyridine-2-carboxamide
• IUPAC传统名: N-{1-[7-(2,5-dimethylfuran-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}pyridine-2-carboxamide
• 别名: N-{1-[7-(2,5-dimethyl-3-furoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.83612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3148134
• LogD (pH = 7.4): 1.3148665
• Log P: 1.3148814
• 摩尔折射率: 121.3556 cm^3
• 极化性: 44.680386 Å^3
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -5.45
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4