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}methanesulfonamide

• ChemBase编号: 378987
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)NS(=O)(=O)C)C
• InChI: InChI=1S/C25H31N5O2S/c1-17(2)24(28-33(3,31)32)25-27-26-23-10-11-29(12-13-30(23)25)16-18-8-9-22-20(14-18)15-19-6-4-5-7-21(19)22/h4-9,14,17,24,28H,10-13,15-16H2,1-3H3
• InChIKey: XFGUVZLDYNYSEW-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}methanesulfonamide
• 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}methanesulfonamide
• 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}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.895809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25818914
• LogD (pH = 7.4): 2.0119004
• Log P: 2.5750942
• 摩尔折射率: 132.4885 cm^3
• 极化性: 52.191612 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.76
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4