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

• ChemBase编号: 522285
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CNC(=O)c1cc(oc1C)C)CC
• InChI: InChI=1S/C20H31N5O2/c1-5-16(6-2)13-24-8-7-18-22-23-19(25(18)10-9-24)12-21-20(26)17-11-14(3)27-15(17)4/h11,16H,5-10,12-13H2,1-4H3,(H,21,26)
• InChIKey: PBSVECRHNHBJNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4362588
• LogD (pH = 7.4): 0.17656602
• Log P: 1.7428159
• 摩尔折射率: 108.3995 cm^3
• 极化性: 40.000668 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.32
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5