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

• ChemBase编号: 497484
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)C(C)C
• InChI: InChI=1S/C27H33N5O/c1-4-25(33)28-26(18(2)3)27-30-29-24-11-12-31(13-14-32(24)27)17-19-9-10-23-21(15-19)16-20-7-5-6-8-22(20)23/h5-10,15,18,26H,4,11-14,16-17H2,1-3H3,(H,28,33)
• InChIKey: KGTKFPUYCPUGDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.030408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4633948
• LogD (pH = 7.4): 3.2184787
• Log P: 3.8628747
• 摩尔折射率: 133.5144 cm^3
• 极化性: 51.804035 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4