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

• ChemBase编号: 489787
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)CC)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)C
• InChI: InChI=1S/C21H26N6O2/c1-3-17-6-7-18(29-17)14-26-10-8-19-24-25-20(27(19)12-11-26)15(2)23-21(28)16-5-4-9-22-13-16/h4-7,9,13,15H,3,8,10-12,14H2,1-2H3,(H,23,28)
• InChIKey: NAEIRGYJLSYXOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.791163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.27057
• LogD (pH = 7.4): 0.4433487
• Log P: 0.92790246
• 摩尔折射率: 111.6547 cm^3
• 极化性: 41.404972 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.08
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5