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

• ChemBase编号: 452799
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cocc1)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C17H25N5O2/c1-13(2)17(23)18-6-3-15-19-20-16-4-7-21(8-9-22(15)16)11-14-5-10-24-12-14/h5,10,12-13H,3-4,6-9,11H2,1-2H3,(H,18,23)
• InChIKey: QUKAFAXLUDBSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(furan-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[7-(furan-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide
• 别名: N-{2-[7-(3-furylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.284996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.61231
• LogD (pH = 7.4): 0.09073266
• Log P: 0.5610862
• 摩尔折射率: 92.9968 cm^3
• 极化性: 34.846306 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.1
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5