N-{2-methyl-1-[7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}furan-3-carboxamide

• ChemBase编号: 556296
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(n2c(nn1)CCN(Cc1cnccc1)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cccnc1)NC(=O)c1cocc1)C
• InChI: InChI=1S/C21H26N6O2/c1-15(2)19(23-21(28)17-6-11-29-14-17)20-25-24-18-5-8-26(9-10-27(18)20)13-16-4-3-7-22-12-16/h3-4,6-7,11-12,14-15,19H,5,8-10,13H2,1-2H3,(H,23,28)
• InChIKey: VAQHQFRXSDKKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-[7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}furan-3-carboxamide
• IUPAC传统名: N-{2-methyl-1-[7-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}furan-3-carboxamide
• 别名: N-{2-methyl-1-[7-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2486185
• LogD (pH = 7.4): 0.51391196
• Log P: 1.1733128
• 摩尔折射率: 111.0991 cm^3
• 极化性: 41.481598 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: 0.2
• LOG S: -3.09
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5