N-(2-{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: 832764
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1oc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1
• InChI: InChI=1S/C21H26N6O2/c1-2-17-5-6-18(29-17)15-26-11-8-20-25-24-19(27(20)13-12-26)7-10-23-21(28)16-4-3-9-22-14-16/h3-6,9,14H,2,7-8,10-13,15H2,1H3,(H,23,28)
• InChIKey: PQKGIFFGJGCNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{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-(2-{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-(2-{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: 13.841566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6790813
• LogD (pH = 7.4): 0.055220418
• Log P: 0.59615093
• 摩尔折射率: 111.8602 cm^3
• 极化性: 41.40617 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 0.48
• LOG S: -4.24
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6